(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 120952273

IUPAC(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O4/c1-14-11-22(13-17(14)20(25)26)19(24)16-8-5-9-21(12-16)18(23)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,25,26)/t14-,16?,17-/m1/s1
InChIKeyVXLQNARLCSABBU-NZIKIWFDSA-N
MW358.44 g/mol
LogP1.65
Rot. Bonds4

About (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952273) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120952273
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O4/c1-14-11-22(13-17(14)20(25)26)19(24)16-8-5-9-21(12-16)18(23)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,25,26)/t14-,16?,17-/m1/s1
InChIKeyVXLQNARLCSABBU-NZIKIWFDSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461
N-cycloheptyl-N-methyl-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607775
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55739986
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119520839
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110394612
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 120952273) is (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2CCCN(C(=O)Cc3ccccc3)C2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VXLQNARLCSABBU-NZIKIWFDSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-11-22(13-17(14)20(25)26)19(24)16-8-5-9-21(12-16)18(23)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17H,5,8-13H2,1H3,(H,25,26)/t14-,16?,17-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).