tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid

C16H20N4O4 — CID 67060410

IUPACtert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1
InChIInChI=1S/C16H20N4O4/c1-15(2,3)19(14(21)22)16(6-7-18-10-16)13-5-4-12(20(23)24)8-11(13)9-17/h4-5,8,18H,6-7,10H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyOFYXVQSRJYVGGH-MRXNPFEDSA-N
MW332.36 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 67060410) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID67060410
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1
InChIInChI=1S/C16H20N4O4/c1-15(2,3)19(14(21)22)16(6-7-18-10-16)13-5-4-12(20(23)24)8-11(13)9-17/h4-5,8,18H,6-7,10H2,1-3H3,(H,21,22)/t16-/m1/s1
InChIKeyOFYXVQSRJYVGGH-MRXNPFEDSA-N
XLogP2.43
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride
CID 67060624
2-cyano-4-nitrobenzoic acid
CID 14468708
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
3-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140525
[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
CID 69352323
2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 116675682
2-cyano-4-nitrophenolate
CID 15373227
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
3,5-dinitrobenzoic acid;piperazine
CID 54602431
tert-butyl-(3,5-dinitrophenyl)carbamic acid
CID 118482624
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid (CID 67060410) is tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@]1(c2ccc([N+](=O)[O-])cc2C#N)CCNC1.
What is the InChIKey of tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is OFYXVQSRJYVGGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-15(2,3)19(14(21)22)16(6-7-18-10-16)13-5-4-12(20(23)24)8-11(13)9-17/h4-5,8,18H,6-7,10H2,1-3H3,(H,21,22)/t16-/m1/s1.
What are the key properties of tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 332.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).