tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate

C28H31BrFNO2 — CID 67296542

IUPACtert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C28H31BrFNO2/c1-18(23-15-16-26(30)25-8-6-5-7-24(23)25)31(27(32)33-28(2,3)4)22-14-11-20(17-22)19-9-12-21(29)13-10-19/h5-10,12-13,15-16,18,20,22H,11,14,17H2,1-4H3/t18-,20-,22+/m1/s1
InChIKeyPUOUYBGICBXTBF-UZKOGDIHSA-N
MW512.46 g/mol
LogP8.38
Rot. Bonds4

About tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate

tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (PubChem CID 67296542) has the molecular formula C28H31BrFNO2 and a molecular weight of 512.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
PubChem CID67296542
Molecular FormulaC28H31BrFNO2
Molecular Weight512.46 g/mol
Exact Mass511.15
IUPAC Nametert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C28H31BrFNO2/c1-18(23-15-16-26(30)25-8-6-5-7-24(23)25)31(27(32)33-28(2,3)4)22-14-11-20(17-22)19-9-12-21(29)13-10-19/h5-10,12-13,15-16,18,20,22H,11,14,17H2,1-4H3/t18-,20-,22+/m1/s1
InChIKeyPUOUYBGICBXTBF-UZKOGDIHSA-N
XLogP8.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 44632910
tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66787981
tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 67084048
tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 67295962
tert-butyl N-[(1S,3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 67296357
tert-butyl N-[(3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 70916277
tert-butyl N-[(3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 70916288
tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 70916296
tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 75060161
tert-butyl N-[3-(4-cyanophenyl)cyclopentyl]-N-[1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 77261564
tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 77261653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (CID 67296542) is tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate is C[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The InChIKey is PUOUYBGICBXTBF-UZKOGDIHSA-N. The full InChI is InChI=1S/C28H31BrFNO2/c1-18(23-15-16-26(30)25-8-6-5-7-24(23)25)31(27(32)33-28(2,3)4)22-14-11-20(17-22)19-9-12-21(29)13-10-19/h5-10,12-13,15-16,18,20,22H,11,14,17H2,1-4H3/t18-,20-,22+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate has a molecular weight of 512.46 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-(4-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate is sourced from PubChem (CID 67296542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).