(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate

C11H13NO2 — CID 91093438

IUPAC(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
SMILES[2H]c1ccccc1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H13NO2/c13-11(10-7-4-8-12-10)14-9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2/t10-/m0/s1/i5D
InChIKeyQBVBNTIODVFFCG-CIPBNSADSA-N
MW192.24 g/mol
LogP1.34
Rot. Bonds2

About (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate

(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 91093438) has the molecular formula C11H13NO2 and a molecular weight of 192.24 g/mol. Its IUPAC name is (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID91093438
Molecular FormulaC11H13NO2
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Name(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
SMILES[2H]c1ccccc1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H13NO2/c13-11(10-7-4-8-12-10)14-9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2/t10-/m0/s1/i5D
InChIKeyQBVBNTIODVFFCG-CIPBNSADSA-N
XLogP1.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.34
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

(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
phenyl(piperidin-2-yl)methanone
CID 19772085
N-(2-phenoxypropyl)pyrrolidine-2-carboxamide
CID 119295522
9H-fluoren-9-yl (2S)-pyrrolidine-2-carboxylate
CID 175310399
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
N-(2-phenoxypropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119295521
5,6,7,8-tetrahydronaphthalen-1-yl pyrrolidine-2-carboxylate
CID 82118328
phenyl piperidine-3-carboxylate
CID 13360551
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160

Frequently Asked Questions

What is the IUPAC name of (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate (CID 91093438) is (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate is [2H]c1ccccc1OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is QBVBNTIODVFFCG-CIPBNSADSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(10-7-4-8-12-10)14-9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2/t10-/m0/s1/i5D.
What are the key properties of (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate?
(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 192.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 91093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).