5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid

C25H33NO5 — CID 154016069

IUPAC5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)C1N(C(=O)C2CCCCC2)C(c2ccccc2)C(C(=O)O)C12CC2
InChIInChI=1S/C25H33NO5/c1-24(2,3)31-23(30)20-25(14-15-25)18(22(28)29)19(16-10-6-4-7-11-16)26(20)21(27)17-12-8-5-9-13-17/h4,6-7,10-11,17-20H,5,8-9,12-15H2,1-3H3,(H,28,29)
InChIKeyUTAWHBSNJDINDW-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.34
Rot. Bonds4

About 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid

5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid (PubChem CID 154016069) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid
PubChem CID154016069
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)C1N(C(=O)C2CCCCC2)C(c2ccccc2)C(C(=O)O)C12CC2
InChIInChI=1S/C25H33NO5/c1-24(2,3)31-23(30)20-25(14-15-25)18(22(28)29)19(16-10-6-4-7-11-16)26(20)21(27)17-12-8-5-9-13-17/h4,6-7,10-11,17-20H,5,8-9,12-15H2,1-3H3,(H,28,29)
InChIKeyUTAWHBSNJDINDW-UHFFFAOYSA-N
XLogP4.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858835
tert-butyl (2S,3R,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 140858557
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate
CID 154016159
ethyl (2R,3R,4R,5R)-4-amino-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858574
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
(2R,3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenyl-1-oxa-4-azaspiro[4.5]decane-2-carboxylic acid
CID 71534303
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid?
The IUPAC name of 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid (CID 154016069) is 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid.
What is the SMILES notation for 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid?
The canonical SMILES for 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid is CC(C)(C)OC(=O)C1N(C(=O)C2CCCCC2)C(c2ccccc2)C(C(=O)O)C12CC2.
What is the InChIKey of 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid?
The InChIKey is UTAWHBSNJDINDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-24(2,3)31-23(30)20-25(14-15-25)18(22(28)29)19(16-10-6-4-7-11-16)26(20)21(27)17-12-8-5-9-13-17/h4,6-7,10-11,17-20H,5,8-9,12-15H2,1-3H3,(H,28,29).
What are the key properties of 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid?
5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid has a molecular weight of 427.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-5-azaspiro[2.4]heptane-7-carboxylic acid is sourced from PubChem (CID 154016069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).