(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C22H28N2O4 — CID 120979794

IUPAC(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-22(10-5-11-23(14-22)19(25)16-6-3-2-4-7-16)21(28)24-12-17(15-8-9-15)18(13-24)20(26)27/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,26,27)/t17-,18+,22?/m1/s1
InChIKeyCCYKWWJQICSLTF-HVHHGIHYSA-N
MW384.48 g/mol
LogP2.50
Rot. Bonds4

About (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979794) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979794
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C22H28N2O4/c1-22(10-5-11-23(14-22)19(25)16-6-3-2-4-7-16)21(28)24-12-17(15-8-9-15)18(13-24)20(26)27/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,26,27)/t17-,18+,22?/m1/s1
InChIKeyCCYKWWJQICSLTF-HVHHGIHYSA-N
XLogP2.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
CID 120819831
[3-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-phenylmethanone;hydrochloride
CID 119397317
(3R,4R)-1-(1-benzoylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979842
8-(1-benzoyl-3-methylpiperidine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 139005270
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
1-benzoyl-3-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119452421
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3R,4R)-4-cyclopropyl-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 122108764
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979794) is (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is CC1(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is CCYKWWJQICSLTF-HVHHGIHYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(10-5-11-23(14-22)19(25)16-6-3-2-4-7-16)21(28)24-12-17(15-8-9-15)18(13-24)20(26)27/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,26,27)/t17-,18+,22?/m1/s1.
What are the key properties of (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-benzoyl-3-methylpiperidine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).