(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C12H18N2O3 — CID 106232425

IUPAC(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-6-9(4-2)13-12(17)14-8-5-7-10(14)11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyZNMIEWXHSYSEFL-QVDQXJPCSA-N
MW238.29 g/mol
LogP1.05
Rot. Bonds4

About (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 106232425) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID106232425
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-6-9(4-2)13-12(17)14-8-5-7-10(14)11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1
InChIKeyZNMIEWXHSYSEFL-QVDQXJPCSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.05
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

(2R)-1-(pent-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106232078
1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106232545
(2S)-1-(pentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61187396
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63925924
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
(2S)-1-(2-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954942
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740
(2R)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104874921
(2S)-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61197461
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 106232425) is (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid is C#CC(CCC)NC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZNMIEWXHSYSEFL-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-9(4-2)13-12(17)14-8-5-7-10(14)11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16)/t9?,10-/m1/s1.
What are the key properties of (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106232425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).