(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid

C22H25N3O4 — CID 166790324

IUPAC(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(C(=O)O)C[C@@H]1C1CCOCC1
InChIInChI=1S/C22H25N3O4/c26-21(24-18-5-1-3-16(11-18)17-4-2-8-23-12-17)20-14-25(22(27)28)13-19(20)15-6-9-29-10-7-15/h1-5,8,11-12,15,19-20H,6-7,9-10,13-14H2,(H,24,26)(H,27,28)/t19-,20+/m1/s1
InChIKeyDRGURYIRZFGONJ-UXHICEINSA-N
MW395.46 g/mol
LogP3.34
Rot. Bonds4

About (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid

(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 166790324) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID166790324
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(C(=O)O)C[C@@H]1C1CCOCC1
InChIInChI=1S/C22H25N3O4/c26-21(24-18-5-1-3-16(11-18)17-4-2-8-23-12-17)20-14-25(22(27)28)13-19(20)15-6-9-29-10-7-15/h1-5,8,11-12,15,19-20H,6-7,9-10,13-14H2,(H,24,26)(H,27,28)/t19-,20+/m1/s1
InChIKeyDRGURYIRZFGONJ-UXHICEINSA-N
XLogP3.34
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methane;4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 158312980
(3S,4R)-1,4-diphenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839330
N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839204
(3R,4R)-4-methyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 166803782
(3S,4R)-1-benzyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 156839438
6-(hydroxymethyl)-N-(3-pyridin-3-ylphenyl)-1,4-oxazepane-4-carboxamide
CID 72918711
(3R,3aS,6aS)-5-(oxan-4-yl)-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide
CID 97486367
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
3-(4-fluorophenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790625
N-(3-pyridin-3-ylphenyl)pyridine-3-carboxamide
CID 110461666
(3aR,7R,7aR)-2-cyclopentyl-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97364670
(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120980235

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 166790324) is (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1cccc(-c2cccnc2)c1)[C@H]1CN(C(=O)O)C[C@@H]1C1CCOCC1.
What is the InChIKey of (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DRGURYIRZFGONJ-UXHICEINSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-21(24-18-5-1-3-16(11-18)17-4-2-8-23-12-17)20-14-25(22(27)28)13-19(20)15-6-9-29-10-7-15/h1-5,8,11-12,15,19-20H,6-7,9-10,13-14H2,(H,24,26)(H,27,28)/t19-,20+/m1/s1.
What are the key properties of (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
(3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(oxan-4-yl)-4-[(3-pyridin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166790324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).