tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate

C15H26ClNO3 — CID 87490403

IUPACtert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
SMILESC=CCC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C15H26ClNO3/c1-6-7-8-11(2)9-12(13(18)10-16)17-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyVFKOXVVLGHCLNN-RYUDHWBXSA-N
MW303.83 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate (PubChem CID 87490403) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
PubChem CID87490403
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Nametert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
SMILESC=CCC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C15H26ClNO3/c1-6-7-8-11(2)9-12(13(18)10-16)17-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyVFKOXVVLGHCLNN-RYUDHWBXSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-chloro-5-methyl-2-oxonon-8-en-3-yl)carbamate
CID 87490399
ethyl (3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 144620217
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate (CID 87490403) is tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate is C=CCC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C(=O)CCl.
What is the InChIKey of tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate?
The InChIKey is VFKOXVVLGHCLNN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H26ClNO3/c1-6-7-8-11(2)9-12(13(18)10-16)17-14(19)20-15(3,4)5/h6,11-12H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate?
tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate has a molecular weight of 303.83 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate is sourced from PubChem (CID 87490403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).