tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate

C18H26N2O3 — CID 86726294

IUPACtert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-5-6-8-13-15(20-17(22)23-18(2,3)4)16(21)19-14-11-9-7-10-12-14/h5,7,9-12,15H,1,6,8,13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVLHYFWUAMXDMRP-HNNXBMFYSA-N
MW318.42 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate

tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate (PubChem CID 86726294) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
PubChem CID86726294
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
SMILESC=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-5-6-8-13-15(20-17(22)23-18(2,3)4)16(21)19-14-11-9-7-10-12-14/h5,7,9-12,15H,1,6,8,13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVLHYFWUAMXDMRP-HNNXBMFYSA-N
XLogP3.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate (CID 86726294) is tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate is C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate?
The InChIKey is VLHYFWUAMXDMRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-6-8-13-15(20-17(22)23-18(2,3)4)16(21)19-14-11-9-7-10-12-14/h5,7,9-12,15H,1,6,8,13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate is sourced from PubChem (CID 86726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).