4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid

C16H30N2O2 — CID 129379773

IUPAC4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C16H30N2O2/c19-16(20)8-6-12-18-11-5-7-15(14-18)13-17-9-3-1-2-4-10-17/h15H,1-14H2,(H,19,20)/t15-/m0/s1
InChIKeyMEISSHURJLDFSD-HNNXBMFYSA-N
MW282.43 g/mol
LogP2.44
Rot. Bonds6

About 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid

4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid (PubChem CID 129379773) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid
PubChem CID129379773
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C16H30N2O2/c19-16(20)8-6-12-18-11-5-7-15(14-18)13-17-9-3-1-2-4-10-17/h15H,1-14H2,(H,19,20)/t15-/m0/s1
InChIKeyMEISSHURJLDFSD-HNNXBMFYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]butanoic acid
CID 119135528
4-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butanoic acid
CID 119135261
3-[3-(fluoromethyl)piperidin-1-yl]propanoic acid
CID 121200949
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
4-(3-aminopyrrolidin-1-yl)butanoic acid
CID 62069212
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
4-[[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 68703994
4-[[(3R)-1-(3-amino-3-oxopropyl)piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 68709746
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
10-[1-(9-carboxynonyl)pyrrolidin-3-yl]decanoic acid
CID 150496556
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
(3S)-1-(cyclopentylmethyl)piperidine-3-carboxylic acid
CID 51441057

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid (CID 129379773) is 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid?
The InChIKey is MEISSHURJLDFSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H30N2O2/c19-16(20)8-6-12-18-11-5-7-15(14-18)13-17-9-3-1-2-4-10-17/h15H,1-14H2,(H,19,20)/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid?
4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 129379773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).