tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate

About tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate

tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate (PubChem CID 170580250) has the molecular formula C25H33Cl2FN2O4 and a molecular weight of 515.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate
PubChem CID	170580250
Molecular Formula	C25H33Cl2FN2O4
Molecular Weight	515.45 g/mol
Exact Mass	514.18
IUPAC Name	tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate
SMILES	CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CC3CC3C2)C[C@H]1O
InChI	InChI=1S/C25H33Cl2FN2O4/c1-24(2,3)34-23(33)29-17-8-12(9-18(17)31)22(32)30-21(25(4)10-13-7-14(13)11-25)19-16(28)6-5-15(26)20(19)27/h5-6,12-14,17-18,21,31H,7-11H2,1-4H3,(H,29,33)(H,30,32)/t12-,13?,14?,17-,18+,21+,25?/m0/s1
InChIKey	LKEJMRVVYGGISG-JPUNSFAMSA-N
XLogP	5.39
TPSA	87.66 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate (CID 170580250) is tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CC3CC3C2)C[C@H]1O.

What is the InChIKey of tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate?

The InChIKey is LKEJMRVVYGGISG-JPUNSFAMSA-N. The full InChI is InChI=1S/C25H33Cl2FN2O4/c1-24(2,3)34-23(33)29-17-8-12(9-18(17)31)22(32)30-21(25(4)10-13-7-14(13)11-25)19-16(28)6-5-15(26)20(19)27/h5-6,12-14,17-18,21,31H,7-11H2,1-4H3,(H,29,33)(H,30,32)/t12-,13?,14?,17-,18+,21+,25?/m0/s1.

What are the key properties of tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate?

tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate has a molecular weight of 515.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 170580250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).