methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate

C16H32N2O2 — CID 79560878

IUPACmethyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(C)CC1CCCCCN1)C(=O)OC
InChIInChI=1S/C16H32N2O2/c1-5-12(2)15(16(19)20-4)18-13(3)11-14-9-7-6-8-10-17-14/h12-15,17-18H,5-11H2,1-4H3
InChIKeyDJANZVCXNXOZRV-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate

methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate (PubChem CID 79560878) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
PubChem CID79560878
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Namemethyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(C)CC1CCCCCN1)C(=O)OC
InChIInChI=1S/C16H32N2O2/c1-5-12(2)15(16(19)20-4)18-13(3)11-14-9-7-6-8-10-17-14/h12-15,17-18H,5-11H2,1-4H3
InChIKeyDJANZVCXNXOZRV-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(1-piperidin-2-ylpropan-2-yl)pentan-2-amine
CID 79539602
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpentan-3-amine
CID 79559883
methyl (2S,3S)-3-methyl-2-[(2-pyrrolidin-2-ylacetyl)amino]pentanoate;hydrochloride
CID 119748439
N-[1-(azepan-2-yl)propan-2-yl]-1-cyclohexylpropan-1-amine
CID 79560812
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149
methyl 3-[1-(azepan-2-yl)propan-2-ylamino]propanoate
CID 79560294
methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate
CID 106633362
4-[1-(azepan-2-yl)propan-2-ylamino]pentan-2-ol
CID 113376129
1-(azepan-2-yl)-N-[(1R)-1-cyclohexylethyl]propan-2-amine
CID 81384452
2-N-[1-(azepan-2-yl)propan-2-yl]-1-N,1-N-diethylpropane-1,2-diamine
CID 79560887
methyl 2-(azocan-2-yl)acetate
CID 86040521
methyl 3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoate
CID 14278857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate (CID 79560878) is methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate is CCC(C)C(NC(C)CC1CCCCCN1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate?
The InChIKey is DJANZVCXNXOZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-5-12(2)15(16(19)20-4)18-13(3)11-14-9-7-6-8-10-17-14/h12-15,17-18H,5-11H2,1-4H3.
What are the key properties of methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate?
methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate has a molecular weight of 284.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate is sourced from PubChem (CID 79560878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).