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

C29H31FN2O2 — CID 67295962

IUPACtert-butyl N-[(1S,3R)-3-(4-cyanophenyl)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(C#N)cc2)C1
InChIInChI=1S/C29H31FN2O2/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)32(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-31)10-12-21/h5-12,15-16,19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyWDUCJAITRKRBOP-PTUXOGIPSA-N
MW458.58 g/mol
LogP7.48
Rot. Bonds4

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

tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (PubChem CID 67295962) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate
PubChem CID67295962
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[(1S,3R)-3-(4-cyanophenyl)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(C#N)cc2)C1
InChIInChI=1S/C29H31FN2O2/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)32(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-31)10-12-21/h5-12,15-16,19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1
InChIKeyWDUCJAITRKRBOP-PTUXOGIPSA-N
XLogP7.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909
tert-butyl N-[(R)-[(2R)-1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-(4-fluorophenyl)methyl]carbamate
CID 134838494
tert-butyl (2R)-2-(naphthalen-2-yl)pyrrolidine-1-carboxylate
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N-benzyl-N-[cyano(naphthalen-2-yl)methyl]acetamide
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tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 44632910
1,1-Dimethylethyl (2S)-4-[(3'-cyano-4'-fluoro-3-biphenylyl)methyl]-2-methyl-1-piperazinecarboxylate
CID 57736702
(3'-Cyano-2-fluoro-biphenyl-4-ylmethyl)-(3-methyl-butyl)-carbamic acid tert-butyl ester
CID 57937830
tert-butyl N-[[3-(2-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178618
tert-butyl N-[[3-(2-fluorophenyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178645
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
CID 59178660
tert-butyl {[3-(3-fluorophenyl)piperidin-4-yl]methyl}[(1R)-1-(1-naphthyl)ethyl]carbamate
CID 59178728
tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate (CID 67295962) is tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)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(C#N)cc2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
The InChIKey is WDUCJAITRKRBOP-PTUXOGIPSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-19(24-15-16-27(30)26-8-6-5-7-25(24)26)32(28(33)34-29(2,3)4)23-14-13-22(17-23)21-11-9-20(18-31)10-12-21/h5-12,15-16,19,22-23H,13-14,17H2,1-4H3/t19-,22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate?
tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate has a molecular weight of 458.58 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-(4-cyanophenyl)cyclopentyl]-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]carbamate is sourced from PubChem (CID 67295962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).