(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

C12H15NO3 — CID 11885548

IUPAC(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILESCOc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-16-9-4-2-3-8(5-9)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyDPBJZZNRRNSKIH-WDEREUQCSA-N
MW221.26 g/mol
LogP-1.28
Rot. Bonds3

About (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate (PubChem CID 11885548) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
PubChem CID11885548
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILESCOc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1
InChIInChI=1S/C12H15NO3/c1-16-9-4-2-3-8(5-9)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyDPBJZZNRRNSKIH-WDEREUQCSA-N
XLogP-1.28
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
N-methoxy-2-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 22347517
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
2-(3-methoxyphenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020565
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate (CID 11885548) is (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate is COc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate?
The InChIKey is DPBJZZNRRNSKIH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-9-4-2-3-8(5-9)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate?
(3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate has a molecular weight of 221.26 g/mol, XLogP of -1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 11885548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).