(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate

C16H21N3O5 — CID 70092529

IUPAC(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)[C@H]1CCCN1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5/c1-11(2)18(10-15(20)14-4-3-9-17-14)16(21)24-13-7-5-12(6-8-13)19(22)23/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1
InChIKeyWYKKIPPGOUHMJH-CQSZACIVSA-N
MW335.36 g/mol
LogP2.13
Rot. Bonds6

About (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate

(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate (PubChem CID 70092529) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
PubChem CID70092529
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)[C@H]1CCCN1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O5/c1-11(2)18(10-15(20)14-4-3-9-17-14)16(21)24-13-7-5-12(6-8-13)19(22)23/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1
InChIKeyWYKKIPPGOUHMJH-CQSZACIVSA-N
XLogP2.13
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,1,2,2,3,3,4-heptafluorobutyl N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate;hydrochloride
CID 18606686
(4-nitrophenyl) N-[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 10259635
(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate
CID 177441084
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
O-(1,3-benzothiazol-2-yl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate
CID 88660859
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
methyl 2-[propan-2-yl(pyrrolidine-2-carbonyl)amino]acetate
CID 60947765
(2S)-2-amino-3-methylbutanoic acid;bis((2S)-2-aminopropanoic acid);4-nitroaniline;(2S)-pyrrolidine-2-carboxylic acid
CID 68627066
(2,4-dinitrophenyl) (2S)-pyrrolidine-2-carboxylate
CID 15788336
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
CID 88657360
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate (CID 70092529) is (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CC(=O)[C@H]1CCCN1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is WYKKIPPGOUHMJH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11(2)18(10-15(20)14-4-3-9-17-14)16(21)24-13-7-5-12(6-8-13)19(22)23/h5-8,11,14,17H,3-4,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate?
(4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 335.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[2-oxo-2-[(2R)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 70092529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).