(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid

C19H25NO5 — CID 120978222

IUPAC(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC
InChIInChI=1S/C19H25NO5/c1-3-24-16-8-7-13(9-17(16)25-4-2)18(21)20-10-14(12-5-6-12)15(11-20)19(22)23/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFMMYRXVDIFOJER-CABCVRRESA-N
MW347.41 g/mol
LogP2.67
Rot. Bonds7

About (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978222) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978222
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC
InChIInChI=1S/C19H25NO5/c1-3-24-16-8-7-13(9-17(16)25-4-2)18(21)20-10-14(12-5-6-12)15(11-20)19(22)23/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFMMYRXVDIFOJER-CABCVRRESA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120979914
(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978301
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 120978222) is (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid is CCOc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1OCC.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FMMYRXVDIFOJER-CABCVRRESA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-24-16-8-7-13(9-17(16)25-4-2)18(21)20-10-14(12-5-6-12)15(11-20)19(22)23/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).