4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate

C19H22NO5- — CID 11893379

IUPAC4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H23NO5/c1-3-12(2)25-19(24)16-7-5-4-6-15(16)17(21)20-14-10-8-13(9-11-14)18(22)23/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,15-,16+/m0/s1
InChIKeyIILHURVYVFCVLC-VBNZEHGJSA-M
MW344.39 g/mol
LogP1.91
Rot. Bonds6

About 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate

4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate (PubChem CID 11893379) has the molecular formula C19H22NO5- and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
PubChem CID11893379
Molecular FormulaC19H22NO5-
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate
SMILESCC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H23NO5/c1-3-12(2)25-19(24)16-7-5-4-6-15(16)17(21)20-14-10-8-13(9-11-14)18(22)23/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,15-,16+/m0/s1
InChIKeyIILHURVYVFCVLC-VBNZEHGJSA-M
XLogP1.91
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 25239841
[(2S)-butan-2-yl] (1R,6S)-6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11917216
[(2S)-butan-2-yl] (1S,6S)-6-[(3-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 5499204
propan-2-yl (1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727155
propan-2-yl (1S,6R)-6-[(4-ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727158
propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727108
propan-2-yl 6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4020977
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate?
The IUPAC name of 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate (CID 11893379) is 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate.
What is the SMILES notation for 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate?
The canonical SMILES for 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate is CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate?
The InChIKey is IILHURVYVFCVLC-VBNZEHGJSA-M. The full InChI is InChI=1S/C19H23NO5/c1-3-12(2)25-19(24)16-7-5-4-6-15(16)17(21)20-14-10-8-13(9-11-14)18(22)23/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,15-,16+/m0/s1.
What are the key properties of 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate?
4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate has a molecular weight of 344.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,6R)-6-[(2S)-butan-2-yl]oxycarbonylcyclohex-3-ene-1-carbonyl]amino]benzoate is sourced from PubChem (CID 11893379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).