trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C18H26N2O2 — CID 124738180

IUPACtrans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)C2(C)C
InChIInChI=1S/C18H26N2O2/c1-10-15-5-12(18(15,2)3)6-16(10)22-17(21)14-7-13(14)11-8-19-20(4)9-11/h8-10,12-16H,5-7H2,1-4H3/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyQQHNYCDMOMBDFC-JOSVURMMSA-N
MW302.42 g/mol
LogP3.14
Rot. Bonds3

About trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 124738180) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID124738180
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametrans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)C2(C)C
InChIInChI=1S/C18H26N2O2/c1-10-15-5-12(18(15,2)3)6-16(10)22-17(21)14-7-13(14)11-8-19-20(4)9-11/h8-10,12-16H,5-7H2,1-4H3/t10-,12+,13+,14-,15+,16+/m0/s1
InChIKeyQQHNYCDMOMBDFC-JOSVURMMSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 124738180) is trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is C[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)[C@H]1C[C@@H]1c1cnn(C)c1)C2(C)C.
What is the InChIKey of trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is QQHNYCDMOMBDFC-JOSVURMMSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-10-15-5-12(18(15,2)3)6-16(10)22-17(21)14-7-13(14)11-8-19-20(4)9-11/h8-10,12-16H,5-7H2,1-4H3/t10-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124738180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).