methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate

C12H24N2O2 — CID 65074522

IUPACmethyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate
SMILESCCN1CCCC(N[C@@H](C)C(=O)OC)CC1
InChIInChI=1S/C12H24N2O2/c1-4-14-8-5-6-11(7-9-14)13-10(2)12(15)16-3/h10-11,13H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyWREPCVOMAJRWTG-VUWPPUDQSA-N
MW228.34 g/mol
LogP1.01
Rot. Bonds4

About methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate

methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate (PubChem CID 65074522) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate
PubChem CID65074522
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate
SMILESCCN1CCCC(N[C@@H](C)C(=O)OC)CC1
InChIInChI=1S/C12H24N2O2/c1-4-14-8-5-6-11(7-9-14)13-10(2)12(15)16-3/h10-11,13H,4-9H2,1-3H3/t10-,11?/m0/s1
InChIKeyWREPCVOMAJRWTG-VUWPPUDQSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(1-ethylpiperidin-4-yl)amino]propanoate
CID 43723592
N-ethyl-2-[(1-ethylazepan-4-yl)amino]propanamide
CID 65074151
methyl N-(1-ethylazepan-4-yl)carbamate
CID 166167554
2-[(1-ethylazepan-4-yl)amino]propan-1-ol
CID 65074145
N-ethyl-2-[(1-ethylpiperidin-4-yl)amino]propanamide
CID 43400100
N,N-diethyl-2-[(1-ethylpiperidin-4-yl)amino]propanamide
CID 43739392
N-[(1S)-1-cyclohexylethyl]-1-ethylazepan-4-amine
CID 81384724
1-ethyl-N-(1-methoxybutan-2-yl)azepan-4-amine
CID 65078446
2-[(1-ethylazepan-4-yl)amino]-2-methylpropanamide
CID 65073333
2-[(1-propylpiperidin-4-yl)amino]propanamide
CID 43401252
N-propyl-2-[(1-propylazepan-4-yl)amino]propanamide
CID 65074258
3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid
CID 65073293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate (CID 65074522) is methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate is CCN1CCCC(N[C@@H](C)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate?
The InChIKey is WREPCVOMAJRWTG-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-14-8-5-6-11(7-9-14)13-10(2)12(15)16-3/h10-11,13H,4-9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate?
methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate has a molecular weight of 228.34 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate is sourced from PubChem (CID 65074522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).