(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate

C22H21N2O5- — CID 6979035

IUPAC(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/p-1/t19-,22-/m0/s1
InChIKeyNQNGMUYYUBWMLT-UGKGYDQZSA-M
MW393.42 g/mol
LogP2.47
Rot. Bonds6

About (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate

(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 6979035) has the molecular formula C22H21N2O5- and a molecular weight of 393.42 g/mol. Its IUPAC name is (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
PubChem CID6979035
Molecular FormulaC22H21N2O5-
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/p-1/t19-,22-/m0/s1
InChIKeyNQNGMUYYUBWMLT-UGKGYDQZSA-M
XLogP2.47
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(1R,6R)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979036
4-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610
3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63140077
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
CID 3870186
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
(3R)-N-benzyl-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056074
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate (CID 6979035) is (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate is CC1=CC[C@@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is NQNGMUYYUBWMLT-UGKGYDQZSA-M. The full InChI is InChI=1S/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/p-1/t19-,22-/m0/s1.
What are the key properties of (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6979035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).