[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C27H22N2O3 — CID 54266452

IUPAC[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26H,1H3,(H,29,30)/t19-,26-/m1/s1
InChIKeyRHCDQANCOPLNSN-NIYFSFCBSA-N
MW422.48 g/mol
LogP6.68
Rot. Bonds6

About [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate

[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 54266452) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

Compound Name[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
PubChem CID54266452
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
SMILESC[C@@H](NC(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26H,1H3,(H,29,30)/t19-,26-/m1/s1
InChIKeyRHCDQANCOPLNSN-NIYFSFCBSA-N
XLogP6.68
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
phenyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 102094307
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl] N-[(1S)-1-phenylethyl]carbamate
CID 101003138
2-hydroxyethyl N-(1-naphthalen-1-ylethyl)carbamate
CID 79349046
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 54266452) is [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate.
What is the SMILES notation for [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The canonical SMILES for [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@@H](NC(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12.
What is the InChIKey of [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
The InChIKey is RHCDQANCOPLNSN-NIYFSFCBSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)29-27(30)32-26(18-28)21-11-7-14-23(17-21)31-22-12-3-2-4-13-22/h2-17,19,26H,1H3,(H,29,30)/t19-,26-/m1/s1.
What are the key properties of [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate?
[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 54266452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).