tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate

C10H19NO3 — CID 54187646

IUPACtert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC1CN[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(12)8-5-7(13-4)6-11-8/h7-8,11H,5-6H2,1-4H3/t7?,8-/m0/s1
InChIKeyPGFHBPAUWNEKSM-MQWKRIRWSA-N
MW201.27 g/mol
LogP0.70
Rot. Bonds2

About tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate

tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate (PubChem CID 54187646) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
PubChem CID54187646
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nametert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate
SMILESCOC1CN[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO3/c1-10(2,3)14-9(12)8-5-7(13-4)6-11-8/h7-8,11H,5-6H2,1-4H3/t7?,8-/m0/s1
InChIKeyPGFHBPAUWNEKSM-MQWKRIRWSA-N
XLogP0.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
CID 15283651
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655
2-O-tert-butyl 4-O-methyl pyrrolidine-2,4-dicarboxylate
CID 73094768
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
propan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 43628494
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
(4-methylcyclohexyl) 4-methoxypyrrolidine-2-carboxylate
CID 61278026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate (CID 54187646) is tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate is COC1CN[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is PGFHBPAUWNEKSM-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2,3)14-9(12)8-5-7(13-4)6-11-8/h7-8,11H,5-6H2,1-4H3/t7?,8-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate?
tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 54187646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).