1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate

C24H34N2O8 — CID 167481585

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)CC(C)(C)NC(=O)OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H34N2O8/c1-23(2,3)34-22(31)26-17(20(29)32-6)12-16(19(26)28)18(27)13-24(4,5)25-21(30)33-14-15-10-8-7-9-11-15/h7-11,16-18,27H,12-14H2,1-6H3,(H,25,30)/t16?,17-,18?/m0/s1
InChIKeyZCDYLLNORNDUET-ADKAHSJRSA-N
MW478.54 g/mol
LogP2.77
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 167481585) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID167481585
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C(O)CC(C)(C)NC(=O)OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H34N2O8/c1-23(2,3)34-22(31)26-17(20(29)32-6)12-16(19(26)28)18(27)13-24(4,5)25-21(30)33-14-15-10-8-7-9-11-15/h7-11,16-18,27H,12-14H2,1-6H3,(H,25,30)/t16?,17-,18?/m0/s1
InChIKeyZCDYLLNORNDUET-ADKAHSJRSA-N
XLogP2.77
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
CID 58240596
tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 86620208
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 150681738
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 167481585) is 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C(O)CC(C)(C)NC(=O)OCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ZCDYLLNORNDUET-ADKAHSJRSA-N. The full InChI is InChI=1S/C24H34N2O8/c1-23(2,3)34-22(31)26-17(20(29)32-6)12-16(19(26)28)18(27)13-24(4,5)25-21(30)33-14-15-10-8-7-9-11-15/h7-11,16-18,27H,12-14H2,1-6H3,(H,25,30)/t16?,17-,18?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 478.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 167481585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).