(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate

C17H17N3O4 — CID 67033509

IUPAC(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21)
InChIKeySXJKUZNTYJWATJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.81
Rot. Bonds4

About (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate

(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate (PubChem CID 67033509) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
PubChem CID67033509
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
SMILESO=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O4/c21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21)
InChIKeySXJKUZNTYJWATJ-UHFFFAOYSA-N
XLogP3.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

2-(4-nitrophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 888916
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 39381273
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
N-(2-methyl-4-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511146
N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60574074
4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849
N-(2-methoxy-5-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 4818734
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
3-chloro-4-[(4-nitrophenoxy)carbonylamino]benzoic acid
CID 143673305

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate (CID 67033509) is (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate is O=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The InChIKey is SXJKUZNTYJWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21).
What are the key properties of (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate has a molecular weight of 327.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate is sourced from PubChem (CID 67033509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).