methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate

C14H27NO2 — CID 115353551

IUPACmethyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
SMILESCCC(N[C@@H](C)C1CCCCCC1)C(=O)OC
InChIInChI=1S/C14H27NO2/c1-4-13(14(16)17-3)15-11(2)12-9-7-5-6-8-10-12/h11-13,15H,4-10H2,1-3H3/t11-,13?/m0/s1
InChIKeyXSVSJOSJQGJMFD-AMGKYWFPSA-N
MW241.37 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate

methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate (PubChem CID 115353551) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
PubChem CID115353551
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
SMILESCCC(N[C@@H](C)C1CCCCCC1)C(=O)OC
InChIInChI=1S/C14H27NO2/c1-4-13(14(16)17-3)15-11(2)12-9-7-5-6-8-10-12/h11-13,15H,4-10H2,1-3H3/t11-,13?/m0/s1
InChIKeyXSVSJOSJQGJMFD-AMGKYWFPSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid
CID 81392114
2-[[(1R)-1-cycloheptylethyl]amino]butanoic acid
CID 81392766
2-(1-cyclopentylethylamino)butanoic acid
CID 64667783
methyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81386105
2-(1-cyclopentylethylamino)-3-methoxypropanoic acid
CID 103251911
ethyl 2-[[(1S)-1-cyclopentylethyl]amino]propanoate
CID 81393902
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
2-(1-cyclohexylethylamino)-3-methylbutanamide
CID 103729646
methyl (2R,3R)-2-[[(1R)-1-cyclobutylethyl]amino]-3-hydroxybutanoate
CID 99837528
ethyl 2-(1-cyclobutylethylamino)propanoate
CID 115766406
2-[1-(oxan-4-yl)ethylamino]butanamide
CID 103768077
2-(1-cyclohexylethylamino)-N-pentan-3-ylpropanamide
CID 62405918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate?
The IUPAC name of methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate (CID 115353551) is methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate?
The canonical SMILES for methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate is CCC(N[C@@H](C)C1CCCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate?
The InChIKey is XSVSJOSJQGJMFD-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-13(14(16)17-3)15-11(2)12-9-7-5-6-8-10-12/h11-13,15H,4-10H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate?
methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate has a molecular weight of 241.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate is sourced from PubChem (CID 115353551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).