tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate

C30H43F3N2O4 — CID 118290883

About tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate

tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate (PubChem CID 118290883) has the molecular formula C30H43F3N2O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
• PubChem CID: 118290883
• Molecular Formula: C30H43F3N2O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.32
• IUPAC Name: tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
• SMILES: COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)OC(C)(C)C)CCCC2)CC1
• InChI: InChI=1S/C30H43F3N2O4/c1-27(2,3)39-26(37)29(12-8-9-13-29)20-34-16-14-28(15-17-34,21-38-4)19-35(25(36)30(31,32)33)24-18-23(24)22-10-6-5-7-11-22/h5-7,10-11,23-24H,8-9,12-21H2,1-4H3/t23-,24+/m0/s1
• InChIKey: BCZNBXQPIJRMRQ-BJKOFHAPSA-N
• XLogP: 5.56
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate (CID 118290883) is tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate is COCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(C(=O)OC(C)(C)C)CCCC2)CC1.

What is the InChIKey of tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate?

The InChIKey is BCZNBXQPIJRMRQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H43F3N2O4/c1-27(2,3)39-26(37)29(12-8-9-13-29)20-34-16-14-28(15-17-34,21-38-4)19-35(25(36)30(31,32)33)24-18-23(24)22-10-6-5-7-11-22/h5-7,10-11,23-24H,8-9,12-21H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate?

tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 118290883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).