tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate

C11H21NO4 — CID 57078219

IUPACtert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(13)12-6-8(14-4)9(7-12)15-5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyZXITZSJZHVBMJL-IUCAKERBSA-N
MW231.29 g/mol
LogP1.27
Rot. Bonds2

About tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate (PubChem CID 57078219) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
PubChem CID57078219
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(13)12-6-8(14-4)9(7-12)15-5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyZXITZSJZHVBMJL-IUCAKERBSA-N
XLogP1.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl 4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138108445
tert-butyl 3-methoxy-4-nitrosopiperidine-1-carboxylate
CID 143402030
tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138393699
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856
tert-butyl (4S)-3-(1-cyclopropylethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103904518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate (CID 57078219) is tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The InChIKey is ZXITZSJZHVBMJL-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(13)12-6-8(14-4)9(7-12)15-5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).