(4-methylphenyl) pyrrolidine-2-carboxylate

C12H15NO2 — CID 82112769

IUPAC(4-methylphenyl) pyrrolidine-2-carboxylate
SMILESCc1ccc(OC(=O)C2CCCN2)cc1
InChIInChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)15-12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3
InChIKeyPRSWOQZHZBIRTA-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.65
Rot. Bonds2

About (4-methylphenyl) pyrrolidine-2-carboxylate

(4-methylphenyl) pyrrolidine-2-carboxylate (PubChem CID 82112769) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4-methylphenyl) pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) pyrrolidine-2-carboxylate
PubChem CID82112769
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(4-methylphenyl) pyrrolidine-2-carboxylate
SMILESCc1ccc(OC(=O)C2CCCN2)cc1
InChIInChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)15-12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3
InChIKeyPRSWOQZHZBIRTA-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
CID 91093438
(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
CID 52993282
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate
CID 143899776
N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119266831
(2-methylpyrimidin-4-yl) pyrrolidine-2-carboxylate
CID 175337994
N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274400
(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone
CID 175701962
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
N-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxamide
CID 119266821
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) pyrrolidine-2-carboxylate?
The IUPAC name of (4-methylphenyl) pyrrolidine-2-carboxylate (CID 82112769) is (4-methylphenyl) pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) pyrrolidine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) pyrrolidine-2-carboxylate is Cc1ccc(OC(=O)C2CCCN2)cc1.
What is the InChIKey of (4-methylphenyl) pyrrolidine-2-carboxylate?
The InChIKey is PRSWOQZHZBIRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)15-12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3.
What are the key properties of (4-methylphenyl) pyrrolidine-2-carboxylate?
(4-methylphenyl) pyrrolidine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) pyrrolidine-2-carboxylate is sourced from PubChem (CID 82112769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).