(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate

C18H24N2O4 — CID 162785494

IUPAC(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)[C@H]1C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C18H24N2O4/c1-11(2)16-13-5-6-14(9-13)17(16)19-18(21)24-10-12-3-7-15(8-4-12)20(22)23/h3-4,7-8,11,13-14,16-17H,5-6,9-10H2,1-2H3,(H,19,21)/t13-,14+,16+,17?/m0/s1
InChIKeyVOMRRQHYXJGEPL-QFNOMPFUSA-N
MW332.40 g/mol
LogP3.89
Rot. Bonds5

About (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate

(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 162785494) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID162785494
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)[C@H]1C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C18H24N2O4/c1-11(2)16-13-5-6-14(9-13)17(16)19-18(21)24-10-12-3-7-15(8-4-12)20(22)23/h3-4,7-8,11,13-14,16-17H,5-6,9-10H2,1-2H3,(H,19,21)/t13-,14+,16+,17?/m0/s1
InChIKeyVOMRRQHYXJGEPL-QFNOMPFUSA-N
XLogP3.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
benzyl N-[(1S,2S,3S,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 171422180
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 162785494) is (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)[C@H]1C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is VOMRRQHYXJGEPL-QFNOMPFUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)16-13-5-6-14(9-13)17(16)19-18(21)24-10-12-3-7-15(8-4-12)20(22)23/h3-4,7-8,11,13-14,16-17H,5-6,9-10H2,1-2H3,(H,19,21)/t13-,14+,16+,17?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate?
(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 162785494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).