(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid

C19H25NO4 — CID 120979181

IUPAC(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Oc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-14-8-6-13(7-9-14)17(21)20-10-15(12-4-5-12)16(11-20)18(22)23/h6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyVRQOZGFBFINXCR-CVEARBPZSA-N
MW331.41 g/mol
LogP3.05
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979181) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120979181
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Oc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-14-8-6-13(7-9-14)17(21)20-10-15(12-4-5-12)16(11-20)18(22)23/h6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyVRQOZGFBFINXCR-CVEARBPZSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3R,4R)-4-cyclopropyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979216
(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978459
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid (CID 120979181) is (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid is CC(C)(C)Oc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VRQOZGFBFINXCR-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-14-8-6-13(7-9-14)17(21)20-10-15(12-4-5-12)16(11-20)18(22)23/h6-9,12,15-16H,4-5,10-11H2,1-3H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.05, 4 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-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).