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

C6H12N2O2 — CID 45090024

IUPACmethyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@H]1N
InChIInChI=1S/C6H12N2O2/c1-10-6(9)5-4(7)2-3-8-5/h4-5,8H,2-3,7H2,1H3/t4-,5+/m1/s1
InChIKeyMSLIIQYVCXQTQP-UHNVWZDZSA-N
MW144.17 g/mol
LogP-1.15
Rot. Bonds1

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

methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate (PubChem CID 45090024) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
PubChem CID45090024
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Namemethyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC[C@H]1N
InChIInChI=1S/C6H12N2O2/c1-10-6(9)5-4(7)2-3-8-5/h4-5,8H,2-3,7H2,1H3/t4-,5+/m1/s1
InChIKeyMSLIIQYVCXQTQP-UHNVWZDZSA-N
XLogP-1.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215
methyl (2S)-3-aminopyrrolidine-2-carboxylate
CID 141294967
methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
CID 45089991
methyl (2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylate
CID 178197389
(2S)-3-aminopyrrolidine-2-carboxylic acid
CID 45092524
methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
methyl (2R,3S)-3-hydroxypiperidine-2-carboxylate;hydrochloride
CID 155973336
methyl (2S,3S)-3-prop-2-enoxypyrrolidine-2-carboxylate
CID 168721496
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
methyl 2-methylmorpholine-3-carboxylate;hydrochloride
CID 138113042

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate (CID 45090024) is methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate is COC(=O)[C@H]1NCC[C@H]1N.
What is the InChIKey of methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate?
The InChIKey is MSLIIQYVCXQTQP-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-10-6(9)5-4(7)2-3-8-5/h4-5,8H,2-3,7H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate?
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate has a molecular weight of 144.17 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate is sourced from PubChem (CID 45090024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).