(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate

C14H17N3O4S — CID 53400892

IUPAC(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
SMILESCC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C14H17N3O4S/c1-10(16-7-6-13(22)8-16)15-14(18)21-9-11-2-4-12(5-3-11)17(19)20/h2-5,13,22H,6-9H2,1H3
InChIKeyZQWBMXVEMVZOQI-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.65
Rot. Bonds3

About (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate

(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate (PubChem CID 53400892) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
PubChem CID53400892
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
SMILESCC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1
InChIInChI=1S/C14H17N3O4S/c1-10(16-7-6-13(22)8-16)15-14(18)21-9-11-2-4-12(5-3-11)17(19)20/h2-5,13,22H,6-9H2,1H3
InChIKeyZQWBMXVEMVZOQI-UHFFFAOYSA-N
XLogP2.65
TPSA85.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
CID 56633635
(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 173310486
(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
CID 173304120
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
CID 53395279
[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
CID 88693105
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 86753542
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate (CID 53400892) is (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate is CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCC(S)C1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate?
The InChIKey is ZQWBMXVEMVZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10(16-7-6-13(22)8-16)15-14(18)21-9-11-2-4-12(5-3-11)17(19)20/h2-5,13,22H,6-9H2,1H3.
What are the key properties of (4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate?
(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate has a molecular weight of 323.37 g/mol, XLogP of 2.65, 3 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-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate is sourced from PubChem (CID 53400892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).