benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate

C16H20N2O3 — CID 140741847

IUPACbenzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC#N)[C@@H]1C
InChIInChI=1S/C16H20N2O3/c1-12-14(8-9-17)18(10-15(12)20-2)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8,10-11H2,1-2H3/t12-,14-,15-/m0/s1
InChIKeyCDGRATAYRIKRRI-QEJZJMRPSA-N
MW288.35 g/mol
LogP2.57
Rot. Bonds4

About benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate

benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 140741847) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate
PubChem CID140741847
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebenzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC#N)[C@@H]1C
InChIInChI=1S/C16H20N2O3/c1-12-14(8-9-17)18(10-15(12)20-2)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8,10-11H2,1-2H3/t12-,14-,15-/m0/s1
InChIKeyCDGRATAYRIKRRI-QEJZJMRPSA-N
XLogP2.57
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
CID 69328945
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (1S,4R,5R)-4-methoxy-6-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 146167674
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate (CID 140741847) is benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC#N)[C@@H]1C.
What is the InChIKey of benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is CDGRATAYRIKRRI-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-14(8-9-17)18(10-15(12)20-2)16(19)21-11-13-6-4-3-5-7-13/h3-7,12,14-15H,8,10-11H2,1-2H3/t12-,14-,15-/m0/s1.
What are the key properties of benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate?
benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 140741847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).