[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate

C15H21NO2 — CID 155402407

IUPAC[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
SMILESC[C@H](OC(=O)C1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-11(12-5-3-2-4-6-12)18-15(17)13-7-9-14(16)10-8-13/h2-6,11,13-14H,7-10,16H2,1H3/t11-,13?,14?/m0/s1
InChIKeyDQUINXFJSZFNGE-XGNXJENSSA-N
MW247.34 g/mol
LogP2.81
Rot. Bonds3

About [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate

[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate (PubChem CID 155402407) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
PubChem CID155402407
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
SMILESC[C@H](OC(=O)C1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-11(12-5-3-2-4-6-12)18-15(17)13-7-9-14(16)10-8-13/h2-6,11,13-14H,7-10,16H2,1H3/t11-,13?,14?/m0/s1
InChIKeyDQUINXFJSZFNGE-XGNXJENSSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
1-(4-aminophenyl)ethyl cyclohexanecarboxylate
CID 54299285
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840
[(1R)-1-phenylethyl] (4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 174007538
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 155402605
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
benzhydryl cyclobutanecarboxylate
CID 134016551

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate (CID 155402407) is [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate is C[C@H](OC(=O)C1CCC(N)CC1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate?
The InChIKey is DQUINXFJSZFNGE-XGNXJENSSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(12-5-3-2-4-6-12)18-15(17)13-7-9-14(16)10-8-13/h2-6,11,13-14H,7-10,16H2,1H3/t11-,13?,14?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate?
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 155402407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).