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

C28H31BrFNO2 — CID 70916296

IUPACtert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)C1CC[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C28H31BrFNO2/c1-18(23-14-15-26(30)25-11-6-5-10-24(23)25)31(27(32)33-28(2,3)4)22-13-12-20(17-22)19-8-7-9-21(29)16-19/h5-11,14-16,18,20,22H,12-13,17H2,1-4H3/t18-,20-,22?/m1/s1
InChIKeyHLBVKHDCEHSYFH-CJHNXZANSA-N
MW512.46 g/mol
LogP8.38
Rot. Bonds4

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

tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (PubChem CID 70916296) has the molecular formula C28H31BrFNO2 and a molecular weight of 512.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
PubChem CID70916296
Molecular FormulaC28H31BrFNO2
Molecular Weight512.46 g/mol
Exact Mass511.15
IUPAC Nametert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)C1CC[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C28H31BrFNO2/c1-18(23-14-15-26(30)25-11-6-5-10-24(23)25)31(27(32)33-28(2,3)4)22-13-12-20(17-22)19-8-7-9-21(29)16-19/h5-11,14-16,18,20,22H,12-13,17H2,1-4H3/t18-,20-,22?/m1/s1
InChIKeyHLBVKHDCEHSYFH-CJHNXZANSA-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

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Related Compounds

tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 68782691
tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 67296240
(3R)-3-(3-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine
CID 70916298
tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate
CID 165413654
2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 104930279
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178632
tert-butyl N-[1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-N-cyclopropylcarbamate
CID 163278237
3-(3-bromophenyl)cyclopentan-1-amine
CID 82129934
tert-butyl N-[2-[(2S)-4-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]ethyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 138715104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (CID 70916296) is tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-(3-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)C1CC[C@@H](c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The InChIKey is HLBVKHDCEHSYFH-CJHNXZANSA-N. The full InChI is InChI=1S/C28H31BrFNO2/c1-18(23-14-15-26(30)25-11-6-5-10-24(23)25)31(27(32)33-28(2,3)4)22-13-12-20(17-22)19-8-7-9-21(29)16-19/h5-11,14-16,18,20,22H,12-13,17H2,1-4H3/t18-,20-,22?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
tert-butyl N-[(3R)-3-(3-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-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate is sourced from PubChem (CID 70916296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).