(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate

C15H19N3O4 — CID 67733624

IUPAC(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
SMILESC=CCN1CCC(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O4/c1-2-8-17-9-7-13(10-17)16-15(19)22-11-12-3-5-14(6-4-12)18(20)21/h2-6,13H,1,7-11H2,(H,16,19)
InChIKeyKFPJHFGBDTZFFN-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.08
Rot. Bonds6

About (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate

(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate (PubChem CID 67733624) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
PubChem CID67733624
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
SMILESC=CCN1CCC(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O4/c1-2-8-17-9-7-13(10-17)16-15(19)22-11-12-3-5-14(6-4-12)18(20)21/h2-6,13H,1,7-11H2,(H,16,19)
InChIKeyKFPJHFGBDTZFFN-UHFFFAOYSA-N
XLogP2.08
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 151205906
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246097
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate (CID 67733624) is (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate is C=CCN1CCC(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate?
The InChIKey is KFPJHFGBDTZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-2-8-17-9-7-13(10-17)16-15(19)22-11-12-3-5-14(6-4-12)18(20)21/h2-6,13H,1,7-11H2,(H,16,19).
What are the key properties of (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate?
(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate has a molecular weight of 305.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 67733624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).