methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate

C7H13NO2 — CID 45089991

IUPACmethyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@H]1C
InChIInChI=1S/C7H13NO2/c1-5-3-4-8-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyOBTGJTFLRUWIMG-RITPCOANSA-N
MW143.19 g/mol
LogP0.16
Rot. Bonds1

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

methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate (PubChem CID 45089991) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
PubChem CID45089991
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@H]1C
InChIInChI=1S/C7H13NO2/c1-5-3-4-8-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyOBTGJTFLRUWIMG-RITPCOANSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024
methyl (2S)-3-aminopyrrolidine-2-carboxylate
CID 141294967
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
CID 178197389
ethane;(2S,3S)-3-methylpyrrolidine-2-carboxylic acid
CID 161011942
methyl (2S)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoate
CID 102778052
2-methyl-1-(3-methylpyrrolidin-2-yl)propan-1-one
CID 21338998
methyl (2R,3S)-3-hydroxypiperidine-2-carboxylate;hydrochloride
CID 155973336
N-(cyclobutylmethyl)-3-methylpyrrolidine-2-carboxamide
CID 102777267

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate (CID 45089991) is methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate is COC(=O)[C@H]1NCC[C@H]1C.
What is the InChIKey of methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate?
The InChIKey is OBTGJTFLRUWIMG-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5-3-4-8-6(5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate?
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate has a molecular weight of 143.19 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 45089991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).