methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate

C13H17NO2 — CID 132570943

IUPACmethyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
SMILES[2H]C1(C(=O)OC)CCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-8-5-9-14(12)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/i12D
InChIKeyNGJACAHAGMHHQT-UQBWLURTSA-N
MW220.29 g/mol
LogP1.82
Rot. Bonds3

About methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate

methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate (PubChem CID 132570943) has the molecular formula C13H17NO2 and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
PubChem CID132570943
Molecular FormulaC13H17NO2
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Namemethyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
SMILES[2H]C1(C(=O)OC)CCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-8-5-9-14(12)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/i12D
InChIKeyNGJACAHAGMHHQT-UQBWLURTSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (2R)-1-benzylazetidine-2-carboxylate
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methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
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methyl (2R)-4-[(2R)-1-benzylpyrrolidine-2-carbonyl]morpholine-2-carboxylate
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1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
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(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
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1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate (CID 132570943) is methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate is [2H]C1(C(=O)OC)CCCN1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate?
The InChIKey is NGJACAHAGMHHQT-UQBWLURTSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)12-8-5-9-14(12)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/i12D.
What are the key properties of methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate?
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate is sourced from PubChem (CID 132570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).