(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

C23H30N2O4 — CID 120979845

IUPAC(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C[C@@H]1C1CC1
InChIInChI=1S/C23H30N2O4/c26-21(9-6-16-4-2-1-3-5-16)24-12-10-18(11-13-24)22(27)25-14-19(17-7-8-17)20(15-25)23(28)29/h1-5,17-20H,6-15H2,(H,28,29)/t19-,20+/m1/s1
InChIKeyZCBVCMVRVGVHKN-UXHICEINSA-N
MW398.50 g/mol
LogP2.43
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979845) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120979845
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C[C@@H]1C1CC1
InChIInChI=1S/C23H30N2O4/c26-21(9-6-16-4-2-1-3-5-16)24-12-10-18(11-13-24)22(27)25-14-19(17-7-8-17)20(15-25)23(28)29/h1-5,17-20H,6-15H2,(H,28,29)/t19-,20+/m1/s1
InChIKeyZCBVCMVRVGVHKN-UXHICEINSA-N
XLogP2.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(1-benzoylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979842
4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]morpholine-2-carboxylic acid
CID 119239884
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 6930824
3-phenyl-1-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 120997056
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
3-cyclohexyl-1-[4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 55916326
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
1-[4-(2-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119470130
(3S,4S)-4-cyclopropyl-1-[1-(2-hydroxyethyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 86283051

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 120979845) is (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)C2CCN(C(=O)CCc3ccccc3)CC2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZCBVCMVRVGVHKN-UXHICEINSA-N. The full InChI is InChI=1S/C23H30N2O4/c26-21(9-6-16-4-2-1-3-5-16)24-12-10-18(11-13-24)22(27)25-14-19(17-7-8-17)20(15-25)23(28)29/h1-5,17-20H,6-15H2,(H,28,29)/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).