4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid

C16H21NO4 — CID 95866884

IUPAC4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)OC(=O)N1CC[C@H](Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-11(2)21-16(20)17-8-7-13(10-17)9-12-3-5-14(6-4-12)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyPTCDYHAKQKXCGI-CYBMUJFWSA-N
MW291.35 g/mol
LogP2.79
Rot. Bonds4

About 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95866884) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95866884
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)OC(=O)N1CC[C@H](Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO4/c1-11(2)21-16(20)17-8-7-13(10-17)9-12-3-5-14(6-4-12)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyPTCDYHAKQKXCGI-CYBMUJFWSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889126
4-[[1-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56909941
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid (CID 95866884) is 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid is CC(C)OC(=O)N1CC[C@H](Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is PTCDYHAKQKXCGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)21-16(20)17-8-7-13(10-17)9-12-3-5-14(6-4-12)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95866884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).