tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate

C18H21NO5 — CID 174546588

IUPACtert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)C(=O)CN(OCc2ccccc2)C1=C=O
InChIInChI=1S/C18H21NO5/c1-17(2,3)24-16(22)18(4)14(11-20)19(10-15(18)21)23-12-13-8-6-5-7-9-13/h5-9H,10,12H2,1-4H3/t18-/m0/s1
InChIKeyZKEIOXNEDZOEEA-SFHVURJKSA-N
MW331.37 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate

tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate (PubChem CID 174546588) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
PubChem CID174546588
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C)C(=O)CN(OCc2ccccc2)C1=C=O
InChIInChI=1S/C18H21NO5/c1-17(2,3)24-16(22)18(4)14(11-20)19(10-15(18)21)23-12-13-8-6-5-7-9-13/h5-9H,10,12H2,1-4H3/t18-/m0/s1
InChIKeyZKEIOXNEDZOEEA-SFHVURJKSA-N
XLogP2.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate
CID 174561164
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234
5-O-tert-butyl 6-O-methyl 3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octane-5,6-dicarboxylate
CID 134230733
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid
CID 175532083
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate (CID 174546588) is tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@]1(C)C(=O)CN(OCc2ccccc2)C1=C=O.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?
The InChIKey is ZKEIOXNEDZOEEA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-17(2,3)24-16(22)18(4)14(11-20)19(10-15(18)21)23-12-13-8-6-5-7-9-13/h5-9H,10,12H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate?
tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate is sourced from PubChem (CID 174546588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).