tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C23H34N2O7 — CID 123620552

IUPACtert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C23H34N2O7/c1-16(26)18(19(27)30-5)24-20(28)23(15-31-14-17-10-7-6-8-11-17)12-9-13-25(23)21(29)32-22(2,3)4/h6-8,10-11,16,18,26H,9,12-15H2,1-5H3,(H,24,28)
InChIKeyCSCDZFHPHFVHLA-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.01
Rot. Bonds8

About tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 123620552) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID123620552
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Nametert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C23H34N2O7/c1-16(26)18(19(27)30-5)24-20(28)23(15-31-14-17-10-7-6-8-11-17)12-9-13-25(23)21(29)32-22(2,3)4/h6-8,10-11,16,18,26H,9,12-15H2,1-5H3,(H,24,28)
InChIKeyCSCDZFHPHFVHLA-UHFFFAOYSA-N
XLogP2.01
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 90330029
tert-butyl 2-[(3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139327786
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
tert-butyl (2R)-2-(3-hydroxypropyl)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11005291
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
tert-butyl 2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122596272
(2S)-2-[[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 164848315
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 123620552) is tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is COC(=O)C(NC(=O)C1(COCc2ccccc2)CCCN1C(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CSCDZFHPHFVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-16(26)18(19(27)30-5)24-20(28)23(15-31-14-17-10-7-6-8-11-17)12-9-13-25(23)21(29)32-22(2,3)4/h6-8,10-11,16,18,26H,9,12-15H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123620552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).