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

C28H32BrNO2 — CID 68782691

IUPACtert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C1CCC(c2cccc(Br)c2)C1
InChIInChI=1S/C28H32BrNO2/c1-19(25-14-8-10-20-9-5-6-13-26(20)25)30(27(31)32-28(2,3)4)24-16-15-22(18-24)21-11-7-12-23(29)17-21/h5-14,17,19,22,24H,15-16,18H2,1-4H3/t19-,22?,24?/m1/s1
InChIKeyURVRIHCBGMUEBK-BJRAERQBSA-N
MW494.47 g/mol
LogP8.24
Rot. Bonds4

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

tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 68782691) has the molecular formula C28H32BrNO2 and a molecular weight of 494.47 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID68782691
Molecular FormulaC28H32BrNO2
Molecular Weight494.47 g/mol
Exact Mass493.16
IUPAC Nametert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C1CCC(c2cccc(Br)c2)C1
InChIInChI=1S/C28H32BrNO2/c1-19(25-14-8-10-20-9-5-6-13-26(20)25)30(27(31)32-28(2,3)4)24-16-15-22(18-24)21-11-7-12-23(29)17-21/h5-14,17,19,22,24H,15-16,18H2,1-4H3/t19-,22?,24?/m1/s1
InChIKeyURVRIHCBGMUEBK-BJRAERQBSA-N
XLogP8.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 68782691) is tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(C(=O)OC(C)(C)C)C1CCC(c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is URVRIHCBGMUEBK-BJRAERQBSA-N. The full InChI is InChI=1S/C28H32BrNO2/c1-19(25-14-8-10-20-9-5-6-13-26(20)25)30(27(31)32-28(2,3)4)24-16-15-22(18-24)21-11-7-12-23(29)17-21/h5-14,17,19,22,24H,15-16,18H2,1-4H3/t19-,22?,24?/m1/s1.
What are the key properties of tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 494.47 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromophenyl)cyclopentyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 68782691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).