methyl 3-(cycloheptylamino)-4-phenylbutanoate

C18H27NO2 — CID 82351188

IUPACmethyl 3-(cycloheptylamino)-4-phenylbutanoate
SMILESCOC(=O)CC(Cc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-21-18(20)14-17(13-15-9-5-4-6-10-15)19-16-11-7-2-3-8-12-16/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3
InChIKeyLDTBAYHLQSSZQE-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.47
Rot. Bonds6

About methyl 3-(cycloheptylamino)-4-phenylbutanoate

methyl 3-(cycloheptylamino)-4-phenylbutanoate (PubChem CID 82351188) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 3-(cycloheptylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-(cycloheptylamino)-4-phenylbutanoate
PubChem CID82351188
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 3-(cycloheptylamino)-4-phenylbutanoate
SMILESCOC(=O)CC(Cc1ccccc1)NC1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-21-18(20)14-17(13-15-9-5-4-6-10-15)19-16-11-7-2-3-8-12-16/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3
InChIKeyLDTBAYHLQSSZQE-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
methyl 3-(cyclopentylamino)-4-(2,5-dimethylphenyl)butanoate
CID 82351636
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
methyl 3-(cyclopropylamino)-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 82351544
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
ethyl 3-(cyclopropylamino)-4-(4-propan-2-ylphenyl)butanoate
CID 82351745
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cycloheptylamino)-4-phenylbutanoate?
The IUPAC name of methyl 3-(cycloheptylamino)-4-phenylbutanoate (CID 82351188) is methyl 3-(cycloheptylamino)-4-phenylbutanoate.
What is the SMILES notation for methyl 3-(cycloheptylamino)-4-phenylbutanoate?
The canonical SMILES for methyl 3-(cycloheptylamino)-4-phenylbutanoate is COC(=O)CC(Cc1ccccc1)NC1CCCCCC1.
What is the InChIKey of methyl 3-(cycloheptylamino)-4-phenylbutanoate?
The InChIKey is LDTBAYHLQSSZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-21-18(20)14-17(13-15-9-5-4-6-10-15)19-16-11-7-2-3-8-12-16/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3.
What are the key properties of methyl 3-(cycloheptylamino)-4-phenylbutanoate?
methyl 3-(cycloheptylamino)-4-phenylbutanoate has a molecular weight of 289.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cycloheptylamino)-4-phenylbutanoate is sourced from PubChem (CID 82351188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).