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

C29H32FNO3 — CID 87344299

IUPACtert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(C=O)cc2)C1
InChIInChI=1S/C29H32FNO3/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)31(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-32)10-12-21/h5-12,15-16,18-19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyVAFCEFCJLFFCKV-PTUXOGIPSA-N
MW461.58 g/mol
LogP7.43
Rot. Bonds5

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

tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate (PubChem CID 87344299) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate
PubChem CID87344299
Molecular FormulaC29H32FNO3
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Nametert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate
SMILESC[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(C=O)cc2)C1
InChIInChI=1S/C29H32FNO3/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)31(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-32)10-12-21/h5-12,15-16,18-19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyVAFCEFCJLFFCKV-PTUXOGIPSA-N
XLogP7.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate (CID 87344299) is tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate is C[C@H](c1ccc(F)c2ccccc12)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(C=O)cc2)C1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate?
The InChIKey is VAFCEFCJLFFCKV-PTUXOGIPSA-N. The full InChI is InChI=1S/C29H32FNO3/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)31(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-32)10-12-21/h5-12,15-16,18-19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate?
tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate has a molecular weight of 461.58 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-N-[(1S,3R)-3-(4-formylphenyl)cyclopentyl]carbamate is sourced from PubChem (CID 87344299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).