cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C27H36N2O4 — CID 59974155

About cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 59974155) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 59974155
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: CC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36N2O4/c1-6-20-15-27(20,25(31)33-26(2,3)4)28-24(30)23-14-21(16-29(23)5)32-17-19-12-9-11-18-10-7-8-13-22(18)19/h7-13,20-21,23H,6,14-17H2,1-5H3,(H,28,30)/t20-,21+,23-,27+/m0/s1
• InChIKey: VWGMTIPKAIITTE-MQHKMBAJSA-N
• XLogP: 4.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 59974155) is cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is CC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C)C(=O)OC(C)(C)C.

What is the InChIKey of cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is VWGMTIPKAIITTE-MQHKMBAJSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-6-20-15-27(20,25(31)33-26(2,3)4)28-24(30)23-14-21(16-29(23)5)32-17-19-12-9-11-18-10-7-8-13-22(18)19/h7-13,20-21,23H,6,14-17H2,1-5H3,(H,28,30)/t20-,21+,23-,27+/m0/s1.

What are the key properties of cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-tert-butyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-methyl-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 59974155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).