ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate

C15H21NO3 — CID 56654570

IUPACethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)11-7-9-12(10-8-11)16-13-5-3-4-6-14(13)17/h7-10,13-14,16-17H,2-6H2,1H3/t13-,14-/m0/s1
InChIKeyORWNAOBAVNYZTR-KBPBESRZSA-N
MW263.34 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate

ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate (PubChem CID 56654570) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
PubChem CID56654570
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)11-7-9-12(10-8-11)16-13-5-3-4-6-14(13)17/h7-10,13-14,16-17H,2-6H2,1H3/t13-,14-/m0/s1
InChIKeyORWNAOBAVNYZTR-KBPBESRZSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
2-(4-ethoxyanilino)cyclohexan-1-ol
CID 60883757
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
(1R)-2-(4-methylanilino)cyclohexan-1-ol
CID 134547011
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 2-[[(1S,2S)-2-hydroxycyclooctyl]amino]-1,3-oxazole-4-carboxylate
CID 146044572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate (CID 56654570) is ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate is CCOC(=O)c1ccc(N[C@H]2CCCC[C@@H]2O)cc1.
What is the InChIKey of ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate?
The InChIKey is ORWNAOBAVNYZTR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-15(18)11-7-9-12(10-8-11)16-13-5-3-4-6-14(13)17/h7-10,13-14,16-17H,2-6H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate?
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate is sourced from PubChem (CID 56654570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).