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

C16H20ClNO4 — CID 2602823

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-8-11(17)6-7-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyOYFKUNFVOKUVFJ-GXFFZTMASA-N
MW325.79 g/mol
LogP2.90
Rot. Bonds4

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

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 2602823) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID2602823
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-8-11(17)6-7-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyOYFKUNFVOKUVFJ-GXFFZTMASA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620409
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 2602823) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is OYFKUNFVOKUVFJ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-8-11(17)6-7-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 325.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 2602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).