(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid

C21H27NO6 — CID 175532083

IUPAC(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)C/C(=C/C(=O)OCc2ccccc2)CN(C(=O)O)C1
InChIInChI=1S/C21H27NO6/c1-20(2,3)28-18(24)21(4)11-16(12-22(14-21)19(25)26)10-17(23)27-13-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3,(H,25,26)/b16-10-
InChIKeyKJQMRUBZXKFQJP-YBEGLDIGSA-N
MW389.45 g/mol
LogP3.39
Rot. Bonds4

About (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid

(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid (PubChem CID 175532083) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid
PubChem CID175532083
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)C/C(=C/C(=O)OCc2ccccc2)CN(C(=O)O)C1
InChIInChI=1S/C21H27NO6/c1-20(2,3)28-18(24)21(4)11-16(12-22(14-21)19(25)26)10-17(23)27-13-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3,(H,25,26)/b16-10-
InChIKeyKJQMRUBZXKFQJP-YBEGLDIGSA-N
XLogP3.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl 2-(thietan-3-ylidene)acetate
CID 71669226
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141
tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
CID 171057016
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid?
The IUPAC name of (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid (CID 175532083) is (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C1(C)C/C(=C/C(=O)OCc2ccccc2)CN(C(=O)O)C1.
What is the InChIKey of (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid?
The InChIKey is KJQMRUBZXKFQJP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H27NO6/c1-20(2,3)28-18(24)21(4)11-16(12-22(14-21)19(25)26)10-17(23)27-13-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3,(H,25,26)/b16-10-.
What are the key properties of (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid?
(5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-oxo-2-phenylmethoxyethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 175532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).