[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate

C24H33Cl2FN2O4 — CID 177248784

About [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate

[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate (PubChem CID 177248784) has the molecular formula C24H33Cl2FN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
• PubChem CID: 177248784
• Molecular Formula: C24H33Cl2FN2O4
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
• SMILES: CC1([C@H](NC(=O)C2C[C@@H](O)[C@](OC(N)=O)(C(C)(C)C)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
• InChI: InChI=1S/C24H33Cl2FN2O4/c1-22(2,3)24(33-21(28)32)12-13(11-16(24)30)20(31)29-19(23(4)9-5-6-10-23)17-15(27)8-7-14(25)18(17)26/h7-8,13,16,19,30H,5-6,9-12H2,1-4H3,(H2,28,32)(H,29,31)/t13?,16-,19-,24+/m1/s1
• InChIKey: SMEAHJAQGJBWLW-GDESWDQASA-N
• XLogP: 5.52
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate?

The IUPAC name of [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate (CID 177248784) is [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate.

What is the SMILES notation for [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate?

The canonical SMILES for [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate is CC1([C@H](NC(=O)C2C[C@@H](O)[C@](OC(N)=O)(C(C)(C)C)C2)c2c(F)ccc(Cl)c2Cl)CCCC1.

What is the InChIKey of [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate?

The InChIKey is SMEAHJAQGJBWLW-GDESWDQASA-N. The full InChI is InChI=1S/C24H33Cl2FN2O4/c1-22(2,3)24(33-21(28)32)12-13(11-16(24)30)20(31)29-19(23(4)9-5-6-10-23)17-15(27)8-7-14(25)18(17)26/h7-8,13,16,19,30H,5-6,9-12H2,1-4H3,(H2,28,32)(H,29,31)/t13?,16-,19-,24+/m1/s1.

What are the key properties of [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate?

[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate has a molecular weight of 503.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate is sourced from PubChem (CID 177248784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).