tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate

C19H28N2O3 — CID 57169156

IUPACtert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
SMILESC=CCCC(CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C19H28N2O3/c1-5-6-13-19(16(20)22,21-17(23)24-18(2,3)4)14-12-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3,(H2,20,22)(H,21,23)
InChIKeyLYJYYKAOLLFCMM-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.33
Rot. Bonds8

About tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate

tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate (PubChem CID 57169156) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
PubChem CID57169156
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
SMILESC=CCCC(CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C19H28N2O3/c1-5-6-13-19(16(20)22,21-17(23)24-18(2,3)4)14-12-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3,(H2,20,22)(H,21,23)
InChIKeyLYJYYKAOLLFCMM-UHFFFAOYSA-N
XLogP3.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid
CID 175042835
tert-butyl N-[(2R)-1-amino-4-(dimethylamino)-1-oxo-2-(phenylmethoxymethyl)butan-2-yl]carbamate
CID 91116838
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate (CID 57169156) is tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate is C=CCCC(CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate?
The InChIKey is LYJYYKAOLLFCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-6-13-19(16(20)22,21-17(23)24-18(2,3)4)14-12-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3,(H2,20,22)(H,21,23).
What are the key properties of tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate?
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate has a molecular weight of 332.44 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate is sourced from PubChem (CID 57169156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).