(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

C16H27N3O4 — CID 131892167

IUPAC(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)C2CCCN(CC(N)=O)C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O4/c1-2-4-11-8-19(9-13(11)16(22)23)15(21)12-5-3-6-18(7-12)10-14(17)20/h11-13H,2-10H2,1H3,(H2,17,20)(H,22,23)/t11-,12?,13-/m1/s1
InChIKeyGNUCWIZORBMABS-LKOMHFJYSA-N
MW325.41 g/mol
LogP0.14
Rot. Bonds6

About (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 131892167) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID131892167
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)C2CCCN(CC(N)=O)C2)C[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O4/c1-2-4-11-8-19(9-13(11)16(22)23)15(21)12-5-3-6-18(7-12)10-14(17)20/h11-13H,2-10H2,1H3,(H2,17,20)(H,22,23)/t11-,12?,13-/m1/s1
InChIKeyGNUCWIZORBMABS-LKOMHFJYSA-N
XLogP0.14
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid (CID 131892167) is (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)C2CCCN(CC(N)=O)C2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is GNUCWIZORBMABS-LKOMHFJYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-2-4-11-8-19(9-13(11)16(22)23)15(21)12-5-3-6-18(7-12)10-14(17)20/h11-13H,2-10H2,1H3,(H2,17,20)(H,22,23)/t11-,12?,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 131892167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).