ethyl 2-(azepane-2-carbonylamino)propanoate

C12H22N2O3 — CID 64564630

IUPACethyl 2-(azepane-2-carbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)C1CCCCCN1
InChIInChI=1S/C12H22N2O3/c1-3-17-12(16)9(2)14-11(15)10-7-5-4-6-8-13-10/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyFYMDQRLINNEUNT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-(azepane-2-carbonylamino)propanoate

ethyl 2-(azepane-2-carbonylamino)propanoate (PubChem CID 64564630) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 2-(azepane-2-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(azepane-2-carbonylamino)propanoate
PubChem CID64564630
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 2-(azepane-2-carbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)C1CCCCCN1
InChIInChI=1S/C12H22N2O3/c1-3-17-12(16)9(2)14-11(15)10-7-5-4-6-8-13-10/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyFYMDQRLINNEUNT-UHFFFAOYSA-N
XLogP0.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[1-oxo-1-(propylamino)propan-2-yl]piperidine-2-carboxamide
CID 103808196
N-(3-methylpentan-2-yl)azepane-2-carboxamide
CID 64564622
methyl 2-(pyrrolidine-2-carbonylamino)propanoate;hydrochloride
CID 119291009
ethyl 2-[[4-(piperidine-2-carbonylamino)benzoyl]amino]propanoate;hydrochloride
CID 119336769
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149
(2S)-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 61155752
methyl 2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 119709028
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871
N-(5-methylhexan-2-yl)piperidine-2-carboxamide
CID 43579330
N-[(1S)-1-cyclopentylethyl]azepane-2-carboxamide
CID 81390656
N-(2-methoxypropyl)azepane-2-carboxamide
CID 102694927
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119292041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepane-2-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(azepane-2-carbonylamino)propanoate (CID 64564630) is ethyl 2-(azepane-2-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(azepane-2-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(azepane-2-carbonylamino)propanoate is CCOC(=O)C(C)NC(=O)C1CCCCCN1.
What is the InChIKey of ethyl 2-(azepane-2-carbonylamino)propanoate?
The InChIKey is FYMDQRLINNEUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-17-12(16)9(2)14-11(15)10-7-5-4-6-8-13-10/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(azepane-2-carbonylamino)propanoate?
ethyl 2-(azepane-2-carbonylamino)propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepane-2-carbonylamino)propanoate is sourced from PubChem (CID 64564630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).