1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate

C14H24N2O5 — CID 134917889

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CNC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-9(17)15-7-10-6-11(12(18)20-5)16(8-10)13(19)21-14(2,3)4/h10-11H,6-8H2,1-5H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyJQERBCKNRLBXJF-MNOVXSKESA-N
MW300.36 g/mol
LogP0.92
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 134917889) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID134917889
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CNC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-9(17)15-7-10-6-11(12(18)20-5)16(8-10)13(19)21-14(2,3)4/h10-11H,6-8H2,1-5H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyJQERBCKNRLBXJF-MNOVXSKESA-N
XLogP0.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
CID 17750454
(2S)-1-[(2S)-2-azaniumyl-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11893568
1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine
CID 292449
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7009918
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 11380628
(2S,4S)-4-amino-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 44429253
methyl (2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 171509705
1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate
CID 1519499
Methyl (2S,4R)-4-aminopyrrolidine-2-carboxylate hydrochloride, N1-BOC protected
CID 17750455
N-Boc-cis-4-amino-L-proline methyl ester hydrochloride
CID 17998957
1-tert-Butyl 2-methyl (2S,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 17998966

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate (CID 134917889) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](CNC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JQERBCKNRLBXJF-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(17)15-7-10-6-11(12(18)20-5)16(8-10)13(19)21-14(2,3)4/h10-11H,6-8H2,1-5H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 300.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134917889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).