methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate

C7H13NO3 — CID 14036209

IUPACmethyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1
InChIInChI=1S/C7H13NO3/c1-10-5-3-6(8-4-5)7(9)11-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyXEDZRASYGGJQCQ-WDSKDSINSA-N
MW159.18 g/mol
LogP-0.46
Rot. Bonds2

About methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 14036209) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
PubChem CID14036209
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1
InChIInChI=1S/C7H13NO3/c1-10-5-3-6(8-4-5)7(9)11-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyXEDZRASYGGJQCQ-WDSKDSINSA-N
XLogP-0.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 43628494
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
CID 54187646
methyl (2S)-aziridine-2-carboxylate
CID 10329257
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
(2S,4S)-N,4-dimethoxypyrrolidine-2-carboxamide;hydrochloride
CID 130657923
(4-methylcyclohexyl) 4-methoxypyrrolidine-2-carboxylate
CID 61278026
cyclopropylmethyl 4-methoxypyrrolidine-2-carboxylate
CID 61151115
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655
4-methoxy-N-propan-2-ylpyrrolidine-2-carboxamide
CID 61213428

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate (CID 14036209) is methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC)CN1.
What is the InChIKey of methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is XEDZRASYGGJQCQ-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO3/c1-10-5-3-6(8-4-5)7(9)11-2/h5-6,8H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 159.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 14036209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).