tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C19H26N2O6 — CID 134254640

IUPACtert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=C1CC(CO)N(C(=O)c2cc(OC)c(O)cc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O6/c1-11-6-12(10-22)21(9-11)17(24)13-7-16(26-5)15(23)8-14(13)20-18(25)27-19(2,3)4/h7-8,12,22-23H,1,6,9-10H2,2-5H3,(H,20,25)
InChIKeyBIVMXDNLRVXWQF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 134254640) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
PubChem CID134254640
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nametert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=C1CC(CO)N(C(=O)c2cc(OC)c(O)cc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26N2O6/c1-11-6-12(10-22)21(9-11)17(24)13-7-16(26-5)15(23)8-14(13)20-18(25)27-19(2,3)4/h7-8,12,22-23H,1,6,9-10H2,2-5H3,(H,20,25)
InChIKeyBIVMXDNLRVXWQF-UHFFFAOYSA-N
XLogP2.51
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
3-[1-[4-[3-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-2-amino-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]propanoic acid
CID 146459148
tert-butyl N-[2-[(2S)-2-(hydroxymethyl)-4,4-dimethylpyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[(2R)-2-[(5-nitro-2-pyridinyl)disulfanyl]propoxy]carbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 126757664
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531
prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-[5-[5-[4-[(4-hydroxy-2-methylidenebutyl)carbamoyl]-2-methoxy-5-[1-[(2R)-2-sulfanylpropoxy]ethenylamino]phenoxy]pentoxy]-4-methoxy-2-[(2R)-2-methyl-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate
CID 129046928
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 159333850
[5-amino-4-[3-[2-amino-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-methoxyphenyl]propylperoxy]-2-methoxyphenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 87918923
[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 159526892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 134254640) is tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=C1CC(CO)N(C(=O)c2cc(OC)c(O)cc2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The InChIKey is BIVMXDNLRVXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11-6-12(10-22)21(9-11)17(24)13-7-16(26-5)15(23)8-14(13)20-18(25)27-19(2,3)4/h7-8,12,22-23H,1,6,9-10H2,2-5H3,(H,20,25).
What are the key properties of tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 134254640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).