tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate

C16H23N3O7S — CID 129047575

IUPACtert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-11-8-13(10-20)18(9-11)27(24,25)14-6-4-12(5-7-14)19(22)23/h4-7,11,13,20H,8-10H2,1-3H3,(H,17,21)/t11-,13+/m1/s1
InChIKeyQYZYMZBRDHYPLF-YPMHNXCESA-N
MW401.44 g/mol
LogP1.24
Rot. Bonds5

About tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 129047575) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
PubChem CID129047575
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Nametert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-11-8-13(10-20)18(9-11)27(24,25)14-6-4-12(5-7-14)19(22)23/h4-7,11,13,20H,8-10H2,1-3H3,(H,17,21)/t11-,13+/m1/s1
InChIKeyQYZYMZBRDHYPLF-YPMHNXCESA-N
XLogP1.24
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
CID 134837048
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 139446032
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
CID 143367493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate (CID 129047575) is tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is QYZYMZBRDHYPLF-YPMHNXCESA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(21)17-11-8-13(10-20)18(9-11)27(24,25)14-6-4-12(5-7-14)19(22)23/h4-7,11,13,20H,8-10H2,1-3H3,(H,17,21)/t11-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 401.44 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 129047575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).