(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid

C16H27NO3 — CID 119173789

IUPAC(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(CC1CCCCC1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H27NO3/c1-12(10-13-6-3-2-4-7-13)15(18)17-9-5-8-14(11-17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyKIERPMUHOJUUJJ-PYMCNQPYSA-N
MW281.40 g/mol
LogP2.92
Rot. Bonds4

About (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid

(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 119173789) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid
PubChem CID119173789
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(CC1CCCCC1)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H27NO3/c1-12(10-13-6-3-2-4-7-13)15(18)17-9-5-8-14(11-17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/t12?,14-/m0/s1
InChIKeyKIERPMUHOJUUJJ-PYMCNQPYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
3-cyclohexyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119397343
1-(2,4-dimethylpent-4-enoyl)piperidine-3-carboxylic acid
CID 120684312
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-cyclohexyl-2-methylpropan-1-one;hydrochloride
CID 119485730
(3R)-1-propan-2-yloxycarbonylpiperidine-3-carboxylic acid
CID 81119636
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
(3S)-1-(1-cyclopropylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125514
(3R)-1-[2-(carbamoylamino)-4-methylpentanoyl]piperidine-3-carboxylic acid
CID 81119735
(3R)-1-[2-(carbamoylamino)propanoyl]piperidine-3-carboxylic acid
CID 81118974
1-[2-(cyclopentanecarbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167781

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid (CID 119173789) is (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid is CC(CC1CCCCC1)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is KIERPMUHOJUUJJ-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(10-13-6-3-2-4-7-13)15(18)17-9-5-8-14(11-17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid?
(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119173789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).