prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C17H22N2O6 — CID 11002603

IUPACprop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(O)c(OC)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C17H22N2O6/c1-3-7-25-17(23)18-13-9-14(21)15(24-2)8-12(13)16(22)19-6-4-5-11(19)10-20/h3,8-9,11,20-21H,1,4-7,10H2,2H3,(H,18,23)/t11-/m0/s1
InChIKeyNVRCCQLFQJDOHH-NSHDSACASA-N
MW350.37 g/mol
LogP1.73
Rot. Bonds6

About prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 11002603) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
PubChem CID11002603
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nameprop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(O)c(OC)cc1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C17H22N2O6/c1-3-7-25-17(23)18-13-9-14(21)15(24-2)8-12(13)16(22)19-6-4-5-11(19)10-20/h3,8-9,11,20-21H,1,4-7,10H2,2H3,(H,18,23)/t11-/m0/s1
InChIKeyNVRCCQLFQJDOHH-NSHDSACASA-N
XLogP1.73
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.73
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

prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate
CID 87754899
9H-fluoren-9-ylmethyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
CID 58757581
methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
tert-butyl N-[5-hydroxy-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 134254640
2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 58757587
5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate
CID 157108829
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 11002603) is prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=CCOC(=O)Nc1cc(O)c(OC)cc1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The InChIKey is NVRCCQLFQJDOHH-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N2O6/c1-3-7-25-17(23)18-13-9-14(21)15(24-2)8-12(13)16(22)19-6-4-5-11(19)10-20/h3,8-9,11,20-21H,1,4-7,10H2,2H3,(H,18,23)/t11-/m0/s1.
What are the key properties of prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 350.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 11002603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).