(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid

C12H21NO3 — CID 28734803

IUPAC(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
SMILESCCC[C@@H](C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyQRKVSHZNNWDWGT-ZJUUUORDSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds4

About (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid

(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid (PubChem CID 28734803) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
PubChem CID28734803
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
SMILESCCC[C@@H](C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyQRKVSHZNNWDWGT-ZJUUUORDSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3R)-N-ethyl-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxamide
CID 95318260
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
(3S)-1-(3-cyclohexyl-2-methylpropanoyl)piperidine-3-carboxylic acid
CID 119173789
(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
CID 81126128
1-(2,4-dimethylpent-4-enoyl)piperidine-3-carboxylic acid
CID 120684312
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
(3R)-1-[2-(carbamoylamino)-4-methylpentanoyl]piperidine-3-carboxylic acid
CID 81119735
cis-(1R,3S)-3-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678615

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid (CID 28734803) is (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid is CCC[C@@H](C)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid?
The InChIKey is QRKVSHZNNWDWGT-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 28734803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).