(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid

C12H22N2O3 — CID 122104890

IUPAC(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H22N2O3/c1-8(2)13(4)12(17)14-7-5-6-10(9(14)3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyIZHRFTOHQFLQOV-UWVGGRQHSA-N
MW242.32 g/mol
LogP1.63
Rot. Bonds2

About (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122104890) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122104890
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H22N2O3/c1-8(2)13(4)12(17)14-7-5-6-10(9(14)3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyIZHRFTOHQFLQOV-UWVGGRQHSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104553133
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
1-[cyclopentylmethyl(methyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382649
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
CID 175654063
(2R,3R)-1-(3-cyclopropylpropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115908

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122104890) is (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid is CC(C)N(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IZHRFTOHQFLQOV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)13(4)12(17)14-7-5-6-10(9(14)3)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122104890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).