[1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate

C30H45ClN4O7 — CID 118214422

About [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate

[1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate (PubChem CID 118214422) has the molecular formula C30H45ClN4O7 and a molecular weight of 609.16 g/mol. Its IUPAC name is [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate
• PubChem CID: 118214422
• Molecular Formula: C30H45ClN4O7
• Molecular Weight: 609.16 g/mol
• Exact Mass: 608.30
• IUPAC Name: [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate
• SMILES: CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)OCOC(=O)C1(N)CC1)C(=O)N1CC[C@](C)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C30H45ClN4O7/c1-19(2)22(23(36)35-15-14-29(7,27(3,4)17-35)20-8-10-21(31)11-9-20)34-25(38)33-16-28(5,6)42-26(39)41-18-40-24(37)30(32)12-13-30/h8-11,19,22H,12-18,32H2,1-7H3,(H2,33,34,38)/t22-,29-/m1/s1
• InChIKey: RFXSONAGQJVGNW-KPURRNSFSA-N
• XLogP: 4.10
• TPSA: 149.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.16
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate?

The IUPAC name of [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate (CID 118214422) is [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate.

What is the SMILES notation for [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate?

The canonical SMILES for [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate is CC(C)[C@@H](NC(=O)NCC(C)(C)OC(=O)OCOC(=O)C1(N)CC1)C(=O)N1CC[C@](C)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate?

The InChIKey is RFXSONAGQJVGNW-KPURRNSFSA-N. The full InChI is InChI=1S/C30H45ClN4O7/c1-19(2)22(23(36)35-15-14-29(7,27(3,4)17-35)20-8-10-21(31)11-9-20)34-25(38)33-16-28(5,6)42-26(39)41-18-40-24(37)30(32)12-13-30/h8-11,19,22H,12-18,32H2,1-7H3,(H2,33,34,38)/t22-,29-/m1/s1.

What are the key properties of [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate?

[1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate has a molecular weight of 609.16 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxycarbonyloxymethyl 1-aminocyclopropane-1-carboxylate is sourced from PubChem (CID 118214422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).