tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate

C16H21NO4 — CID 142697827

IUPACtert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H21NO4/c1-11-7-5-6-8-12(11)16(20)9-10-17(13(16)18)14(19)21-15(2,3)4/h5-8,20H,9-10H2,1-4H3
InChIKeySADPEHXYKFUDHZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 142697827) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID142697827
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H21NO4/c1-11-7-5-6-8-12(11)16(20)9-10-17(13(16)18)14(19)21-15(2,3)4/h5-8,20H,9-10H2,1-4H3
InChIKeySADPEHXYKFUDHZ-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinolin-4-yl]acetic acid
CID 82372106
tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 115059166
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
1-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxylic acid
CID 121383681
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate (CID 142697827) is tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate is Cc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is SADPEHXYKFUDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-7-5-6-8-12(11)16(20)9-10-17(13(16)18)14(19)21-15(2,3)4/h5-8,20H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 142697827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).