(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate

C22H21N5O9 — CID 172837282

IUPAC(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
SMILESO=C1CCN(C(=NC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H21N5O9/c28-19-9-11-25(12-10-19)20(23-21(29)35-13-15-1-5-17(6-2-15)26(31)32)24-22(30)36-14-16-3-7-18(8-4-16)27(33)34/h1-8H,9-14H2,(H,23,24,29,30)
InChIKeyWHZMOLOGYRCLDS-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.09
Rot. Bonds6

About (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate

(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate (PubChem CID 172837282) has the molecular formula C22H21N5O9 and a molecular weight of 499.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
PubChem CID172837282
Molecular FormulaC22H21N5O9
Molecular Weight499.44 g/mol
Exact Mass499.13
IUPAC Name(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
SMILESO=C1CCN(C(=NC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H21N5O9/c28-19-9-11-25(12-10-19)20(23-21(29)35-13-15-1-5-17(6-2-15)26(31)32)24-22(30)36-14-16-3-7-18(8-4-16)27(33)34/h1-8H,9-14H2,(H,23,24,29,30)
InChIKeyWHZMOLOGYRCLDS-UHFFFAOYSA-N
XLogP3.09
TPSA183.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
(4-nitrophenyl)methyl N-[[[2-(azetidin-3-ylamino)-2-oxoethyl]-methylamino]-[(4-nitrophenyl)methoxycarbonylamino]methylidene]carbamate
CID 73457552
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(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 piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 18699737
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate (CID 172837282) is (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate is O=C1CCN(C(=NC(=O)OCc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The InChIKey is WHZMOLOGYRCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O9/c28-19-9-11-25(12-10-19)20(23-21(29)35-13-15-1-5-17(6-2-15)26(31)32)24-22(30)36-14-16-3-7-18(8-4-16)27(33)34/h1-8H,9-14H2,(H,23,24,29,30).
What are the key properties of (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
(4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate has a molecular weight of 499.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[[(4-nitrophenyl)methoxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate is sourced from PubChem (CID 172837282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).