methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate

C17H23NO3 — CID 104917471

IUPACmethyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(C)c2ccccc2)CC1
InChIInChI=1S/C17H23NO3/c1-12(13-6-4-3-5-7-13)16(19)18-15-10-8-14(9-11-15)17(20)21-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyYOBVKGXIDJLRNM-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.64
Rot. Bonds4

About methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate

methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate (PubChem CID 104917471) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
PubChem CID104917471
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namemethyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C(C)c2ccccc2)CC1
InChIInChI=1S/C17H23NO3/c1-12(13-6-4-3-5-7-13)16(19)18-15-10-8-14(9-11-15)17(20)21-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyYOBVKGXIDJLRNM-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119738180
2-(3-bromophenyl)-N-cyclopropylpropanamide
CID 176514290
2-(3-aminophenyl)-N-cyclopropylpropanamide
CID 106590663
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738179
(2S)-2-(benzhydrylamino)-N-cyclopropylpropanamide
CID 7614348
N-cyclopropyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 55251616
N-cyclopropyl-2-(1-phenylethylamino)propanamide
CID 43085781
(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
cis-(1S,3R)-3-[2-(3-chlorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675394
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
CID 114450819

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate (CID 104917471) is methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C(C)c2ccccc2)CC1.
What is the InChIKey of methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is YOBVKGXIDJLRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(13-6-4-3-5-7-13)16(19)18-15-10-8-14(9-11-15)17(20)21-2/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate?
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 104917471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).