methyl (2S)-2-(azepan-4-ylamino)propanoate

C10H20N2O2 — CID 103981308

IUPACmethyl (2S)-2-(azepan-4-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC1CCCNCC1
InChIInChI=1S/C10H20N2O2/c1-8(10(13)14-2)12-9-4-3-6-11-7-5-9/h8-9,11-12H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyUEABNMABBYUQNA-IENPIDJESA-N
MW200.28 g/mol
LogP0.28
Rot. Bonds3

About methyl (2S)-2-(azepan-4-ylamino)propanoate

methyl (2S)-2-(azepan-4-ylamino)propanoate (PubChem CID 103981308) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl (2S)-2-(azepan-4-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(azepan-4-ylamino)propanoate
PubChem CID103981308
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namemethyl (2S)-2-(azepan-4-ylamino)propanoate
SMILESCOC(=O)[C@H](C)NC1CCCNCC1
InChIInChI=1S/C10H20N2O2/c1-8(10(13)14-2)12-9-4-3-6-11-7-5-9/h8-9,11-12H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyUEABNMABBYUQNA-IENPIDJESA-N
XLogP0.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(4,4-dimethylcycloheptyl)amino]propanoate
CID 65084501
methyl 4-methyl-2-(piperidin-4-ylamino)pentanoate
CID 61016873
2-methoxy-N-[(3S)-piperidin-3-yl]propanamide
CID 103866505
N,N-dimethyl-2-(piperidin-4-ylamino)propanamide
CID 61016597
3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881579
ethyl 2-(pyrrolidin-3-ylamino)propanoate
CID 79741945
methyl (2S)-2-[(1-ethylazepan-4-yl)amino]propanoate
CID 65074522
(2S)-2-(cycloheptylamino)propanamide
CID 93300220
3-amino-N-(azepan-4-yl)butanamide
CID 130643383
tert-butyl (2S)-2-(cyclobutylamino)propanoate
CID 57051933
N-but-3-yn-2-ylazepan-4-amine
CID 114415499
methyl (2S)-2-[(3-aminocyclopentyl)amino]propanoate
CID 79462002

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(azepan-4-ylamino)propanoate?
The IUPAC name of methyl (2S)-2-(azepan-4-ylamino)propanoate (CID 103981308) is methyl (2S)-2-(azepan-4-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(azepan-4-ylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(azepan-4-ylamino)propanoate is COC(=O)[C@H](C)NC1CCCNCC1.
What is the InChIKey of methyl (2S)-2-(azepan-4-ylamino)propanoate?
The InChIKey is UEABNMABBYUQNA-IENPIDJESA-N. The full InChI is InChI=1S/C10H20N2O2/c1-8(10(13)14-2)12-9-4-3-6-11-7-5-9/h8-9,11-12H,3-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of methyl (2S)-2-(azepan-4-ylamino)propanoate?
methyl (2S)-2-(azepan-4-ylamino)propanoate has a molecular weight of 200.28 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(azepan-4-ylamino)propanoate is sourced from PubChem (CID 103981308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).