methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate

C16H25NO3 — CID 166433818

IUPACmethyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CNC(=O)[C@@H]3C[C@H]3CC(C)C)(C1)C2
InChIInChI=1S/C16H25NO3/c1-10(2)4-11-5-12(11)13(18)17-9-15-6-16(7-15,8-15)14(19)20-3/h10-12H,4-9H2,1-3H3,(H,17,18)/t11-,12-,15?,16?/m1/s1
InChIKeyKQWANAJHYMOPKF-CPWXYTRJSA-N
MW279.38 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 166433818) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID166433818
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(CNC(=O)[C@@H]3C[C@H]3CC(C)C)(C1)C2
InChIInChI=1S/C16H25NO3/c1-10(2)4-11-5-12(11)13(18)17-9-15-6-16(7-15,8-15)14(19)20-3/h10-12H,4-9H2,1-3H3,(H,17,18)/t11-,12-,15?,16?/m1/s1
InChIKeyKQWANAJHYMOPKF-CPWXYTRJSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Related Compounds

Methyl 2-(propanoylamino)spiro[3.3]heptane-6-carboxylate
CID 167088892
Methyl 3-[di(cyclobutyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 146092922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 166433818) is methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CNC(=O)[C@@H]3C[C@H]3CC(C)C)(C1)C2.
What is the InChIKey of methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is KQWANAJHYMOPKF-CPWXYTRJSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)4-11-5-12(11)13(18)17-9-15-6-16(7-15,8-15)14(19)20-3/h10-12H,4-9H2,1-3H3,(H,17,18)/t11-,12-,15?,16?/m1/s1.
What are the key properties of methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(1R,2R)-2-(2-methylpropyl)cyclopropanecarbonyl]amino]methyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 166433818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).