ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate

C17H24ClNO2 — CID 104881605

IUPACethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(N[C@@H](C)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4,6,8,10,12,14,16,19H,3,5,7,9,11H2,1-2H3/t12-,14?,16?/m0/s1
InChIKeyRCFLYJARXMVUHT-YGONEPDPSA-N
MW309.84 g/mol
LogP4.11
Rot. Bonds5

About ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate

ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate (PubChem CID 104881605) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
PubChem CID104881605
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nameethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(N[C@@H](C)c2cccc(Cl)c2)C1
InChIInChI=1S/C17H24ClNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4,6,8,10,12,14,16,19H,3,5,7,9,11H2,1-2H3/t12-,14?,16?/m0/s1
InChIKeyRCFLYJARXMVUHT-YGONEPDPSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
CID 81365963
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711
3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
CID 65066383
ethyl 2-(3-chlorophenyl)-2-(cyclopentylamino)acetate
CID 54893052
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 81365897
2-[1-(3-chlorophenyl)ethylamino]cyclopentan-1-ol
CID 60713491
3-[1-(3-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066771
4-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62313851
ethyl 4-[1-(3-chlorophenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 55457285
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxycyclohexan-1-amine
CID 113414414
ethyl 2-[3-[(1R,3R)-3-[[(1R)-1-phenylethyl]amino]cyclohexyl]phenoxy]acetate
CID 139893090
1-[4-[1-(3-chlorophenyl)ethylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43747786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate (CID 104881605) is ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(N[C@@H](C)c2cccc(Cl)c2)C1.
What is the InChIKey of ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate?
The InChIKey is RCFLYJARXMVUHT-YGONEPDPSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-3-21-17(20)14-7-5-9-16(11-14)19-12(2)13-6-4-8-15(18)10-13/h4,6,8,10,12,14,16,19H,3,5,7,9,11H2,1-2H3/t12-,14?,16?/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate?
ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).