trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate

C18H29NO3 — CID 101334587

About trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate

trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate (PubChem CID 101334587) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate
• PubChem CID: 101334587
• Molecular Formula: C18H29NO3
• Molecular Weight: 307.43 g/mol
• Exact Mass: 307.21
• IUPAC Name: trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@H]1C[C@@H]1N1CCCC1=O
• InChI: InChI=1S/C18H29NO3/c1-11(2)13-7-6-12(3)9-16(13)22-18(21)14-10-15(14)19-8-4-5-17(19)20/h11-16H,4-10H2,1-3H3/t12-,13+,14-,15-,16-/m0/s1
• InChIKey: QQFKFZNRUVVEIF-QRJUGERDSA-N
• XLogP: 3.00
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate?

The IUPAC name of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate (CID 101334587) is trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate?

The canonical SMILES for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@H]1C[C@@H]1N1CCCC1=O.

What is the InChIKey of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate?

The InChIKey is QQFKFZNRUVVEIF-QRJUGERDSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(2)13-7-6-12(3)9-16(13)22-18(21)14-10-15(14)19-8-4-5-17(19)20/h11-16H,4-10H2,1-3H3/t12-,13+,14-,15-,16-/m0/s1.

What are the key properties of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate?

trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(2-oxopyrrolidin-1-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101334587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).