tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane

C12H25NO3 — CID 163714648

IUPACtert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
SMILESC.CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H21NO3.CH4/c1-8-6-12(7-9(8)14-5)10(13)15-11(2,3)4;/h8-9H,6-7H2,1-5H3;1H4/t8-,9-;/m0./s1
InChIKeyKMHFLJLSBLCCME-OZZZDHQUSA-N
MW231.34 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane

tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane (PubChem CID 163714648) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
PubChem CID163714648
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
SMILESC.CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C11H21NO3.CH4/c1-8-6-12(7-9(8)14-5)10(13)15-11(2,3)4;/h8-9H,6-7H2,1-5H3;1H4/t8-,9-;/m0./s1
InChIKeyKMHFLJLSBLCCME-OZZZDHQUSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 45073882
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane?
The IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane (CID 163714648) is tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane is C.CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane?
The InChIKey is KMHFLJLSBLCCME-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H21NO3.CH4/c1-8-6-12(7-9(8)14-5)10(13)15-11(2,3)4;/h8-9H,6-7H2,1-5H3;1H4/t8-,9-;/m0./s1.
What are the key properties of tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane?
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane has a molecular weight of 231.34 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 163714648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).