methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate

C13H23NO2 — CID 70879037

IUPACmethyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H](C)[C@@H]1C(C)(C)C1CC1
InChIInChI=1S/C13H23NO2/c1-8-7-14-11(12(15)16-4)10(8)13(2,3)9-5-6-9/h8-11,14H,5-7H2,1-4H3/t8-,10-,11-/m0/s1
InChIKeyJQAUHAWYNQZRQY-LSJOCFKGSA-N
MW225.33 g/mol
LogP1.82
Rot. Bonds3

About methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate

methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate (PubChem CID 70879037) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate
PubChem CID70879037
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H](C)[C@@H]1C(C)(C)C1CC1
InChIInChI=1S/C13H23NO2/c1-8-7-14-11(12(15)16-4)10(8)13(2,3)9-5-6-9/h8-11,14H,5-7H2,1-4H3/t8-,10-,11-/m0/s1
InChIKeyJQAUHAWYNQZRQY-LSJOCFKGSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-tert-butylpiperidine-2-carboxylate
CID 138987475
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
CID 45089991
methyl (1S,2R,5R)-3-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136589535
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl 2,6-dimethylmorpholine-3-carboxylate
CID 110192673
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 97358975
methyl 3,4-difluoropyrrolidine-2-carboxylate
CID 171372910
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137562
methyl 4-methylpiperidine-3-carboxylate
CID 45043143
methyl 3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 69499214
methyl (2R,3S,4R)-3,4-dimethoxypyrrolidine-2-carboxylate;hydrochloride
CID 155821210

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate (CID 70879037) is methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@H]1NC[C@H](C)[C@@H]1C(C)(C)C1CC1.
What is the InChIKey of methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate?
The InChIKey is JQAUHAWYNQZRQY-LSJOCFKGSA-N. The full InChI is InChI=1S/C13H23NO2/c1-8-7-14-11(12(15)16-4)10(8)13(2,3)9-5-6-9/h8-11,14H,5-7H2,1-4H3/t8-,10-,11-/m0/s1.
What are the key properties of methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate?
methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-3-(2-cyclopropylpropan-2-yl)-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70879037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).