tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C29H34BrNO2 — CID 67296240

IUPACtert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)[C@@H]1CCC[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C29H34BrNO2/c1-20(26-17-9-11-21-10-5-6-16-27(21)26)31(28(32)33-29(2,3)4)25-15-8-13-23(19-25)22-12-7-14-24(30)18-22/h5-7,9-12,14,16-18,20,23,25H,8,13,15,19H2,1-4H3/t20-,23-,25-/m1/s1
InChIKeyWPGIRANFFPAMSL-QFZRFWILSA-N
MW508.50 g/mol
LogP8.63
Rot. Bonds4

About tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 67296240) has the molecular formula C29H34BrNO2 and a molecular weight of 508.50 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID67296240
Molecular FormulaC29H34BrNO2
Molecular Weight508.50 g/mol
Exact Mass507.18
IUPAC Nametert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)[C@@H]1CCC[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C29H34BrNO2/c1-20(26-17-9-11-21-10-5-6-16-27(21)26)31(28(32)33-29(2,3)4)25-15-8-13-23(19-25)22-12-7-14-24(30)18-22/h5-7,9-12,14,16-18,20,23,25H,8,13,15,19H2,1-4H3/t20-,23-,25-/m1/s1
InChIKeyWPGIRANFFPAMSL-QFZRFWILSA-N
XLogP8.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate with MolForge

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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-[(3R)-3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
CID 70916296
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178521
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178632
tert-butyl N-[3-(3-methylphenyl)propyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 58351223
N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 59617218
tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 91529598
tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
CID 68778639
tert-butyl N-[3-fluoro-3-[3-(trifluoromethyl)phenyl]propyl]-N-(1-naphthalen-1-ylethyl)carbamate
CID 123543585
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 66905933
2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
CID 157186963
methyl 6-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-3-yl]-6-oxohexanoate
CID 68910563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 67296240) is tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)[C@@H]1CCC[C@@H](c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is WPGIRANFFPAMSL-QFZRFWILSA-N. The full InChI is InChI=1S/C29H34BrNO2/c1-20(26-17-9-11-21-10-5-6-16-27(21)26)31(28(32)33-29(2,3)4)25-15-8-13-23(19-25)22-12-7-14-24(30)18-22/h5-7,9-12,14,16-18,20,23,25H,8,13,15,19H2,1-4H3/t20-,23-,25-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 508.50 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3R)-3-(3-bromophenyl)cyclohexyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 67296240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).