(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate

C14H19N3O4 — CID 11098355

IUPAC(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4/c1-16(9-12-6-7-15-8-12)14(18)21-10-11-2-4-13(5-3-11)17(19)20/h2-5,12,15H,6-10H2,1H3/t12-/m0/s1
InChIKeyWSCYVCFIAQNCCE-LBPRGKRZSA-N
MW293.32 g/mol
LogP1.77
Rot. Bonds5

About (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate

(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate (PubChem CID 11098355) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
PubChem CID11098355
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4/c1-16(9-12-6-7-15-8-12)14(18)21-10-11-2-4-13(5-3-11)17(19)20/h2-5,12,15H,6-10H2,1H3/t12-/m0/s1
InChIKeyWSCYVCFIAQNCCE-LBPRGKRZSA-N
XLogP1.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.77
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

(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 67589286
benzyl N-methyl-N-[[(3R)-piperidin-3-yl]methyl]carbamate
CID 96555658
(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57097680
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57099932
N-methyl-2-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79716950
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
CID 87516797
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate (CID 11098355) is (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate is CN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WSCYVCFIAQNCCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16(9-12-6-7-15-8-12)14(18)21-10-11-2-4-13(5-3-11)17(19)20/h2-5,12,15H,6-10H2,1H3/t12-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 293.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 11098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).