tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C12H22N2O4 — CID 124662507

IUPACtert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7,13H2,1-4H3/t8-,9+/m0/s1
InChIKeyBABLHJNREHQQCJ-DTWKUNHWSA-N
MW258.32 g/mol
LogP0.89
Rot. Bonds2

About tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 124662507) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID124662507
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7,13H2,1-4H3/t8-,9+/m0/s1
InChIKeyBABLHJNREHQQCJ-DTWKUNHWSA-N
XLogP0.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (2S,4R)-2-(2-amino-2-oxoethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 69415666
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
tert-butyl (5S)-2-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperidine-1-carboxylate
CID 163547401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 124662507) is tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@H]1C[C@H](N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is BABLHJNREHQQCJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-8(13)5-9(14)6-10(15)17-4/h8-9H,5-7,13H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124662507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).