tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate

C16H20N4O4 — CID 77496342

IUPACtert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(21)18-12-6-7-19(10-12)14-5-4-13(20(22)23)8-11(14)9-17/h4-5,8,12H,6-7,10H2,1-3H3,(H,18,21)
InChIKeyRZJWSMVZEIHSJJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 77496342) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
PubChem CID77496342
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(21)18-12-6-7-19(10-12)14-5-4-13(20(22)23)8-11(14)9-17/h4-5,8,12H,6-7,10H2,1-3H3,(H,18,21)
InChIKeyRZJWSMVZEIHSJJ-UHFFFAOYSA-N
XLogP2.57
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
CID 123322790
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate (CID 77496342) is tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is RZJWSMVZEIHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(21)18-12-6-7-19(10-12)14-5-4-13(20(22)23)8-11(14)9-17/h4-5,8,12H,6-7,10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 332.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 77496342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).