4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid

C11H16N2O3 — CID 139330088

IUPAC4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESC#C[C@H](C)NC(=O)C1CCN(C(=O)O)CC1
InChIInChI=1S/C11H16N2O3/c1-3-8(2)12-10(14)9-4-6-13(7-5-9)11(15)16/h1,8-9H,4-7H2,2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeySEIFEMYGWWTWPL-QMMMGPOBSA-N
MW224.26 g/mol
LogP0.51
Rot. Bonds2

About 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid

4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 139330088) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID139330088
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESC#C[C@H](C)NC(=O)C1CCN(C(=O)O)CC1
InChIInChI=1S/C11H16N2O3/c1-3-8(2)12-10(14)9-4-6-13(7-5-9)11(15)16/h1,8-9H,4-7H2,2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeySEIFEMYGWWTWPL-QMMMGPOBSA-N
XLogP0.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(but-3-yn-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114418702
N-but-3-yn-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 114418969
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104921713
4-acetylpiperidine-1-carboxylic acid
CID 22135578
piperidine-1,4-dicarboxylic acid
CID 18542445
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 114418420
tert-butyl N-[4-(but-3-yn-2-ylcarbamoyl)cyclohexyl]carbamate
CID 139335530
N-[(2R)-but-3-yn-2-yl]-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99827132
1-N-cyclopropyl-4-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 47177764
1-[2-(cyclopentanecarbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355100

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 139330088) is 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid is C#C[C@H](C)NC(=O)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is SEIFEMYGWWTWPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-8(2)12-10(14)9-4-6-13(7-5-9)11(15)16/h1,8-9H,4-7H2,2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid?
4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-but-3-yn-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139330088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).