tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate

C22H33NO3 — CID 134954078

IUPACtert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H](C)C/C=C/c1ccccc1
InChIInChI=1S/C22H33NO3/c1-7-16(2)19(23-21(25)26-22(4,5)6)20(24)17(3)12-11-15-18-13-9-8-10-14-18/h8-11,13-17,19H,7,12H2,1-6H3,(H,23,25)/b15-11+/t16-,17-,19-/m0/s1
InChIKeyLWLZAPAVVSICQD-IIHUOHCDSA-N
MW359.51 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate

tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate (PubChem CID 134954078) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate
PubChem CID134954078
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H](C)C/C=C/c1ccccc1
InChIInChI=1S/C22H33NO3/c1-7-16(2)19(23-21(25)26-22(4,5)6)20(24)17(3)12-11-15-18-13-9-8-10-14-18/h8-11,13-17,19H,7,12H2,1-6H3,(H,23,25)/b15-11+/t16-,17-,19-/m0/s1
InChIKeyLWLZAPAVVSICQD-IIHUOHCDSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate (CID 134954078) is tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)[C@@H](C)C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate?
The InChIKey is LWLZAPAVVSICQD-IIHUOHCDSA-N. The full InChI is InChI=1S/C22H33NO3/c1-7-16(2)19(23-21(25)26-22(4,5)6)20(24)17(3)12-11-15-18-13-9-8-10-14-18/h8-11,13-17,19H,7,12H2,1-6H3,(H,23,25)/b15-11+/t16-,17-,19-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate?
tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S,4S,6S)-3,6-dimethyl-5-oxo-9-phenylnon-8-en-4-yl]carbamate is sourced from PubChem (CID 134954078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).