4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid

C12H15NO4 — CID 129496619

IUPAC4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
SMILESCO[C@H]1CN(c2ccc(C(=O)O)cc2)C[C@@H]1O
InChIInChI=1S/C12H15NO4/c1-17-11-7-13(6-10(11)14)9-4-2-8(3-5-9)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyFCZKTVWFXLUXPT-QWRGUYRKSA-N
MW237.25 g/mol
LogP0.58
Rot. Bonds3

About 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid

4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid (PubChem CID 129496619) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
PubChem CID129496619
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
SMILESCO[C@H]1CN(c2ccc(C(=O)O)cc2)C[C@@H]1O
InChIInChI=1S/C12H15NO4/c1-17-11-7-13(6-10(11)14)9-4-2-8(3-5-9)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyFCZKTVWFXLUXPT-QWRGUYRKSA-N
XLogP0.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Dimethylamino)benzoic acid
CID 12092
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
Roxadimate
CID 42865
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(Piperidin-1-yl)benzoic acid
CID 764599
2-Hydroxyethyl 4-[bis[2-(2-hydroxyethoxy)ethyl]amino]benzoate
CID 86278257
Benaxibine
CID 65760
4-(5-Hydroxy-2-methyl-4-oxo-1-pyridinyl)benzoic acid
CID 130424057
Obscurolide A1
CID 6438770
4-(Morpholin-4-yl)benzoic acid
CID 345278
4-(Pyrrolidin-1-yl)benzoic acid
CID 2795515

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid (CID 129496619) is 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid is CO[C@H]1CN(c2ccc(C(=O)O)cc2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid?
The InChIKey is FCZKTVWFXLUXPT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO4/c1-17-11-7-13(6-10(11)14)9-4-2-8(3-5-9)12(15)16/h2-5,10-11,14H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid?
4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 129496619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).