(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate

C15H20N4O5 — CID 67589286

IUPAC(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
SMILESNC(=O)CN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O5/c16-14(20)9-18(8-12-5-6-17-7-12)15(21)24-10-11-1-3-13(4-2-11)19(22)23/h1-4,12,17H,5-10H2,(H2,16,20)/t12-/m0/s1
InChIKeyMZGMPPSSVKYANV-LBPRGKRZSA-N
MW336.35 g/mol
LogP0.63
Rot. Bonds7

About (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate

(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate (PubChem CID 67589286) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
PubChem CID67589286
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
SMILESNC(=O)CN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O5/c16-14(20)9-18(8-12-5-6-17-7-12)15(21)24-10-11-1-3-13(4-2-11)19(22)23/h1-4,12,17H,5-10H2,(H2,16,20)/t12-/m0/s1
InChIKeyMZGMPPSSVKYANV-LBPRGKRZSA-N
XLogP0.63
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
CID 66569373
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
2-[(2-amino-2-oxoethyl)-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 107433905
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
4-[(4-chlorophenyl)methyl]piperidine;(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246097
(4-nitrophenyl)methyl N-[N'-[1-[[(3S)-pyrrolidine-3-carbonyl]amino]-1-sulfanylpropyl]carbamimidoyl]carbamate
CID 173303591
(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
CID 22631864

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate (CID 67589286) is (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate is NC(=O)CN(C[C@H]1CCNC1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is MZGMPPSSVKYANV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O5/c16-14(20)9-18(8-12-5-6-17-7-12)15(21)24-10-11-1-3-13(4-2-11)19(22)23/h1-4,12,17H,5-10H2,(H2,16,20)/t12-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate?
(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 336.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 67589286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).