(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate

C14H19NO3 — CID 98541212

IUPAC(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
SMILESCOc1cccc(COC(=O)[C@@H]2CNC[C@H]2C)c1
InChIInChI=1S/C14H19NO3/c1-10-7-15-8-13(10)14(16)18-9-11-4-3-5-12(6-11)17-2/h3-6,10,13,15H,7-9H2,1-2H3/t10-,13-/m1/s1
InChIKeyHPYUXVYQOQXWQK-ZWNOBZJWSA-N
MW249.31 g/mol
LogP1.59
Rot. Bonds4

About (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate

(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate (PubChem CID 98541212) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
PubChem CID98541212
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
SMILESCOc1cccc(COC(=O)[C@@H]2CNC[C@H]2C)c1
InChIInChI=1S/C14H19NO3/c1-10-7-15-8-13(10)14(16)18-9-11-4-3-5-12(6-11)17-2/h3-6,10,13,15H,7-9H2,1-2H3/t10-,13-/m1/s1
InChIKeyHPYUXVYQOQXWQK-ZWNOBZJWSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790601
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
(3S,4S)-N-(3-methoxyphenyl)-N,4-dimethylpyrrolidine-3-carboxamide
CID 114084877
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
(3-methoxyphenyl)methyl piperazine-1-carboxylate
CID 69142530
3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21127827
N-[1-(3-methoxyphenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55229579
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl pentanoate
CID 78789338
3-methoxy-N-(4-methylpyrrolidin-3-yl)benzamide
CID 113457504
2-(3-methoxyphenyl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
CID 120556859

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate (CID 98541212) is (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate is COc1cccc(COC(=O)[C@@H]2CNC[C@H]2C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is HPYUXVYQOQXWQK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-7-15-8-13(10)14(16)18-9-11-4-3-5-12(6-11)17-2/h3-6,10,13,15H,7-9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate?
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 98541212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).