[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

C22H35NO4 — CID 15528515

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C22H35NO4/c1-13(2)15-8-7-14(3)9-16(15)27-19(26)22(6)11-20(4)10-21(5,12-22)18(25)23-17(20)24/h13-16H,7-12H2,1-6H3,(H,23,24,25)/t14-,15+,16-,20-,21+,22?/m1/s1
InChIKeyORPOANIBNXZIDQ-OXJYAXRESA-N
MW377.53 g/mol
LogP3.85
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 15528515) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID15528515
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O
InChIInChI=1S/C22H35NO4/c1-13(2)15-8-7-14(3)9-16(15)27-19(26)22(6)11-20(4)10-21(5,12-22)18(25)23-17(20)24/h13-16H,7-12H2,1-6H3,(H,23,24,25)/t14-,15+,16-,20-,21+,22?/m1/s1
InChIKeyORPOANIBNXZIDQ-OXJYAXRESA-N
XLogP3.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
CID 71254298
trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 124527978
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate (CID 15528515) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(C)C[C@@]2(C)C[C@@](C)(C1)C(=O)NC2=O.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ORPOANIBNXZIDQ-OXJYAXRESA-N. The full InChI is InChI=1S/C22H35NO4/c1-13(2)15-8-7-14(3)9-16(15)27-19(26)22(6)11-20(4)10-21(5,12-22)18(25)23-17(20)24/h13-16H,7-12H2,1-6H3,(H,23,24,25)/t14-,15+,16-,20-,21+,22?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5S)-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 15528515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).