ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

C17H31NO3 — CID 106499837

IUPACethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNC2CCC(C)(C)C2)CC1
InChIInChI=1S/C17H31NO3/c1-4-21-15(19)13-5-9-17(20,10-6-13)12-18-14-7-8-16(2,3)11-14/h13-14,18,20H,4-12H2,1-3H3
InChIKeyOBPNPEGXVQNHMU-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106499837) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106499837
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNC2CCC(C)(C)C2)CC1
InChIInChI=1S/C17H31NO3/c1-4-21-15(19)13-5-9-17(20,10-6-13)12-18-14-7-8-16(2,3)11-14/h13-14,18,20H,4-12H2,1-3H3
InChIKeyOBPNPEGXVQNHMU-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-oxoacetate
CID 114550597
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106499837) is ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNC2CCC(C)(C)C2)CC1.
What is the InChIKey of ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is OBPNPEGXVQNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-21-15(19)13-5-9-17(20,10-6-13)12-18-14-7-8-16(2,3)11-14/h13-14,18,20H,4-12H2,1-3H3.
What are the key properties of ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106499837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).