(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C18H20ClNO3 — CID 120979880

IUPAC(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@@H]1C1CC1
InChIInChI=1S/C18H20ClNO3/c19-13-5-3-12(4-6-13)18(7-8-18)17(23)20-9-14(11-1-2-11)15(10-20)16(21)22/h3-6,11,14-15H,1-2,7-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyLIUIJPHXSOWWOK-CABCVRRESA-N
MW333.81 g/mol
LogP2.94
Rot. Bonds4

About (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979880) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979880
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@@H]1C1CC1
InChIInChI=1S/C18H20ClNO3/c19-13-5-3-12(4-6-13)18(7-8-18)17(23)20-9-14(11-1-2-11)15(10-20)16(21)22/h3-6,11,14-15H,1-2,7-10H2,(H,21,22)/t14-,15+/m1/s1
InChIKeyLIUIJPHXSOWWOK-CABCVRRESA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979900
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 122108764
(3R,4R)-1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978259
(3R,4R)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979357
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120977966
[1-(4-chlorophenyl)cyclopropyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679970
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126814038
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 110138732
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979880) is (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is LIUIJPHXSOWWOK-CABCVRRESA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-13-5-3-12(4-6-13)18(7-8-18)17(23)20-9-14(11-1-2-11)15(10-20)16(21)22/h3-6,11,14-15H,1-2,7-10H2,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 333.81 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).