methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate

C14H26N2O3 — CID 16682451

IUPACmethyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)OC
InChIInChI=1S/C14H26N2O3/c1-4-11(2)12(13(17)19-3)15-14(18)16-9-7-5-6-8-10-16/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1
InChIKeyTUYQEUAKKSPMJX-KIYNQFGBSA-N
MW270.37 g/mol
LogP2.16
Rot. Bonds4

About methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate

methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate (PubChem CID 16682451) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate
PubChem CID16682451
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)OC
InChIInChI=1S/C14H26N2O3/c1-4-11(2)12(13(17)19-3)15-14(18)16-9-7-5-6-8-10-16/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1
InChIKeyTUYQEUAKKSPMJX-KIYNQFGBSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate (CID 16682451) is methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate is CCC(C)[C@H](NC(=O)N1CCCCCC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate?
The InChIKey is TUYQEUAKKSPMJX-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11(2)12(13(17)19-3)15-14(18)16-9-7-5-6-8-10-16/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate?
methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate has a molecular weight of 270.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(azepane-1-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 16682451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).