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

C22H32N2O3 — CID 138055943

IUPAC1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H32N2O3/c1-16(2)11-19-13-23(12-17-7-4-3-5-8-17)15-20(19)21(25)24-10-6-9-18(14-24)22(26)27/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,26,27)/t18?,19-,20-/m1/s1
InChIKeyFYPPFAGTVMGEJD-FXJNCMGBSA-N
MW372.51 g/mol
LogP3.10
Rot. Bonds6

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

1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 138055943) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID138055943
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H32N2O3/c1-16(2)11-19-13-23(12-17-7-4-3-5-8-17)15-20(19)21(25)24-10-6-9-18(14-24)22(26)27/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,26,27)/t18?,19-,20-/m1/s1
InChIKeyFYPPFAGTVMGEJD-FXJNCMGBSA-N
XLogP3.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 136583233
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
1-(1-benzylpiperidin-3-yl)-2-methylpropan-1-one
CID 82384810
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122013572
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
azepan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone;oxalic acid
CID 90483690

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 138055943) is 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is CC(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is FYPPFAGTVMGEJD-FXJNCMGBSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16(2)11-19-13-23(12-17-7-4-3-5-8-17)15-20(19)21(25)24-10-6-9-18(14-24)22(26)27/h3-5,7-8,16,18-20H,6,9-15H2,1-2H3,(H,26,27)/t18?,19-,20-/m1/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138055943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).