[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C17H21ClN2O5 — CID 8604275

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H21ClN2O5/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-25-16(23)12-8-11(18)6-7-14(12)21/h6-8,10,13,21H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1
InChIKeyPVFRZRAAYHTYKU-ZWNOBZJWSA-N
MW368.82 g/mol
LogP2.61
Rot. Bonds4

About [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604275) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID8604275
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H21ClN2O5/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-25-16(23)12-8-11(18)6-7-14(12)21/h6-8,10,13,21H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1
InChIKeyPVFRZRAAYHTYKU-ZWNOBZJWSA-N
XLogP2.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604082
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867736
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013276
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579279
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579280
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 8604275) is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is PVFRZRAAYHTYKU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-10-4-2-3-5-13(10)19-17(24)20-15(22)9-25-16(23)12-8-11(18)6-7-14(12)21/h6-8,10,13,21H,2-5,9H2,1H3,(H2,19,20,22,24)/t10-,13-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 368.82 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).