methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate

C15H30N2O2 — CID 63027769

IUPACmethyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCCCCCC1)NC(C)C
InChIInChI=1S/C15H30N2O2/c1-13(2)16-14(15(18)19-3)9-12-17-10-7-5-4-6-8-11-17/h13-14,16H,4-12H2,1-3H3
InChIKeyYYABUNKAHSNJCW-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.18
Rot. Bonds6

About methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate

methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 63027769) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID63027769
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Namemethyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCCCCCC1)NC(C)C
InChIInChI=1S/C15H30N2O2/c1-13(2)16-14(15(18)19-3)9-12-17-10-7-5-4-6-8-11-17/h13-14,16H,4-12H2,1-3H3
InChIKeyYYABUNKAHSNJCW-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
methyl 4-(8-azaspiro[4.5]decan-8-yl)-2-(propan-2-ylamino)butanoate
CID 63159718
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63030294
methyl 4-(3-methoxypiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 102966487
methyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(propan-2-ylamino)butanoate
CID 115561460
methyl 4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoate
CID 63029150
2-methyl-4-piperidin-1-ylbutanamide
CID 23061678
methyl 4-(2-ethylpiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55145067
4-(4,4-dimethylazepan-1-yl)-2-(propan-2-ylamino)butanamide
CID 65281802
methyl 4-hydroxy-2-(propan-2-ylamino)butanoate
CID 105436141
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859
methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
CID 94133680

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate (CID 63027769) is methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN1CCCCCCC1)NC(C)C.
What is the InChIKey of methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is YYABUNKAHSNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-13(2)16-14(15(18)19-3)9-12-17-10-7-5-4-6-8-11-17/h13-14,16H,4-12H2,1-3H3.
What are the key properties of methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate?
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 270.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63027769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).