methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate

C17H25NO3 — CID 81399531

IUPACmethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCC1(CO)CCCCC1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-16(20)15(14-8-4-2-5-9-14)18-12-17(13-19)10-6-3-7-11-17/h2,4-5,8-9,15,18-19H,3,6-7,10-13H2,1H3
InChIKeyPNITXZFCAXGRGR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate

methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate (PubChem CID 81399531) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate
PubChem CID81399531
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCC1(CO)CCCCC1)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-16(20)15(14-8-4-2-5-9-14)18-12-17(13-19)10-6-3-7-11-17/h2,4-5,8-9,15,18-19H,3,6-7,10-13H2,1H3
InChIKeyPNITXZFCAXGRGR-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-cyclohexylethylamino)-2-phenylacetate
CID 78993355
[1-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclopentyl]methanol
CID 115358847
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,2-diphenylacetamide
CID 110416741
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
[1-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]cyclohexyl]methanol
CID 81419393
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
methyl 2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-phenylacetate
CID 55024475
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate (CID 81399531) is methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate is COC(=O)C(NCC1(CO)CCCCC1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate?
The InChIKey is PNITXZFCAXGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-16(20)15(14-8-4-2-5-9-14)18-12-17(13-19)10-6-3-7-11-17/h2,4-5,8-9,15,18-19H,3,6-7,10-13H2,1H3.
What are the key properties of methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate?
methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate has a molecular weight of 291.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-phenylacetate is sourced from PubChem (CID 81399531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).