(2-methylphenyl)methyl pyrrolidine-2-carboxylate

C13H17NO2 — CID 82114190

IUPAC(2-methylphenyl)methyl pyrrolidine-2-carboxylate
SMILESCc1ccccc1COC(=O)C1CCCN1
InChIInChI=1S/C13H17NO2/c1-10-5-2-3-6-11(10)9-16-13(15)12-7-4-8-14-12/h2-3,5-6,12,14H,4,7-9H2,1H3
InChIKeyPVLIJBZUKPUTES-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.79
Rot. Bonds3

About (2-methylphenyl)methyl pyrrolidine-2-carboxylate

(2-methylphenyl)methyl pyrrolidine-2-carboxylate (PubChem CID 82114190) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-methylphenyl)methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl pyrrolidine-2-carboxylate
PubChem CID82114190
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2-methylphenyl)methyl pyrrolidine-2-carboxylate
SMILESCc1ccccc1COC(=O)C1CCCN1
InChIInChI=1S/C13H17NO2/c1-10-5-2-3-6-11(10)9-16-13(15)12-7-4-8-14-12/h2-3,5-6,12,14H,4,7-9H2,1H3
InChIKeyPVLIJBZUKPUTES-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
(2R)-N-methyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 93042188
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
(2S)-N-[(2-methylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119688344
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119311728
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
2-(2-methylphenyl)-1-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119311727
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
3-(2,3-dimethylphenyl)-1-pyrrolidin-2-ylpropan-1-one
CID 82289362

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl pyrrolidine-2-carboxylate?
The IUPAC name of (2-methylphenyl)methyl pyrrolidine-2-carboxylate (CID 82114190) is (2-methylphenyl)methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl pyrrolidine-2-carboxylate is Cc1ccccc1COC(=O)C1CCCN1.
What is the InChIKey of (2-methylphenyl)methyl pyrrolidine-2-carboxylate?
The InChIKey is PVLIJBZUKPUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-5-2-3-6-11(10)9-16-13(15)12-7-4-8-14-12/h2-3,5-6,12,14H,4,7-9H2,1H3.
What are the key properties of (2-methylphenyl)methyl pyrrolidine-2-carboxylate?
(2-methylphenyl)methyl pyrrolidine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 82114190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).