(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C15H27N3O3 — CID 81118903

IUPAC(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)N1CCC(CNC(=O)N2CCC[C@H](C(=O)O)C2)C1
InChIInChI=1S/C15H27N3O3/c1-11(2)17-7-5-12(9-17)8-16-15(21)18-6-3-4-13(10-18)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t12?,13-/m0/s1
InChIKeyOPQDUTCNAJTYCJ-ABLWVSNPSA-N
MW297.40 g/mol
LogP1.22
Rot. Bonds4

About (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81118903) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81118903
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)N1CCC(CNC(=O)N2CCC[C@H](C(=O)O)C2)C1
InChIInChI=1S/C15H27N3O3/c1-11(2)17-7-5-12(9-17)8-16-15(21)18-6-3-4-13(10-18)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t12?,13-/m0/s1
InChIKeyOPQDUTCNAJTYCJ-ABLWVSNPSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699
(3R)-3-(hydroxymethyl)-N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperidine-1-carboxamide
CID 99970481
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3S)-1-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]piperidine-3-carboxylic acid
CID 102907206
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
4-(2-amino-2-oxoethyl)-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 95589080
1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 113490689
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 81118903) is (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is CC(C)N1CCC(CNC(=O)N2CCC[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is OPQDUTCNAJTYCJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(2)17-7-5-12(9-17)8-16-15(21)18-6-3-4-13(10-18)14(19)20/h11-13H,3-10H2,1-2H3,(H,16,21)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81118903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).