(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H21NO4 — CID 120952218

IUPAC(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC3CC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO4/c1-11-8-18(9-15(11)17(20)21)16(19)13-4-6-14(7-5-13)22-10-12-2-3-12/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyPCGUFWZNSKQUQL-IAQYHMDHSA-N
MW303.36 g/mol
LogP2.27
Rot. Bonds5

About (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952218) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952218
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC3CC3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO4/c1-11-8-18(9-15(11)17(20)21)16(19)13-4-6-14(7-5-13)22-10-12-2-3-12/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyPCGUFWZNSKQUQL-IAQYHMDHSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.27
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
(3S,4S)-4-methyl-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952979
1-[4-(cyclopropylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119167329
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128988808
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952218) is (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(OCC3CC3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PCGUFWZNSKQUQL-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-8-18(9-15(11)17(20)21)16(19)13-4-6-14(7-5-13)22-10-12-2-3-12/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,20,21)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(cyclopropylmethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).