methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate

C17H30N2O6 — CID 58593762

IUPACmethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)12(18-15(23)25-17(4,5)6)13(21)19-9-10(20)8-11(19)14(22)24-7/h10-12,20H,8-9H2,1-7H3,(H,18,23)/t10-,11+,12-/m1/s1
InChIKeyYJSDCJXQCWZQGU-GRYCIOLGSA-N
MW358.44 g/mol
LogP1.06
Rot. Bonds3

About methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 58593762) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID58593762
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Namemethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30N2O6/c1-16(2,3)12(18-15(23)25-17(4,5)6)13(21)19-9-10(20)8-11(19)14(22)24-7/h10-12,20H,8-9H2,1-7H3,(H,18,23)/t10-,11+,12-/m1/s1
InChIKeyYJSDCJXQCWZQGU-GRYCIOLGSA-N
XLogP1.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
methyl (2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 158218697
methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167723407
CID 23435303
CID 23435303
methyl 1-[(2S,3R)-3,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89287752
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 58593762) is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YJSDCJXQCWZQGU-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-16(2,3)12(18-15(23)25-17(4,5)6)13(21)19-9-10(20)8-11(19)14(22)24-7/h10-12,20H,8-9H2,1-7H3,(H,18,23)/t10-,11+,12-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58593762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).