dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate

C17H31ClN2O3 — CID 90089497

IUPACdec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCCCCCCCOC(=O)NC(C(=O)NCl)C(C)CC
InChIInChI=1S/C17H31ClN2O3/c1-4-6-7-8-9-10-11-12-13-23-17(22)19-15(14(3)5-2)16(21)20-18/h4,14-15H,1,5-13H2,2-3H3,(H,19,22)(H,20,21)
InChIKeyJBWVQDPEGDINMV-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.31
Rot. Bonds13

About dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate

dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 90089497) has the molecular formula C17H31ClN2O3 and a molecular weight of 346.90 g/mol. Its IUPAC name is dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namedec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID90089497
Molecular FormulaC17H31ClN2O3
Molecular Weight346.90 g/mol
Exact Mass346.20
IUPAC Namedec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCCCCCCCOC(=O)NC(C(=O)NCl)C(C)CC
InChIInChI=1S/C17H31ClN2O3/c1-4-6-7-8-9-10-11-12-13-23-17(22)19-15(14(3)5-2)16(21)20-18/h4,14-15H,1,5-13H2,2-3H3,(H,19,22)(H,20,21)
InChIKeyJBWVQDPEGDINMV-UHFFFAOYSA-N
XLogP4.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.31
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
undec-10-enyl 2-(2-methylpropoxycarbonylamino)propanoate
CID 6423188
undec-10-enyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837026
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
oct-7-enyl 2-methylpropanoate
CID 87633860
hept-6-enyl N-ethenylcarbamate
CID 166881876
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145

Frequently Asked Questions

What is the IUPAC name of dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate (CID 90089497) is dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate is C=CCCCCCCCCOC(=O)NC(C(=O)NCl)C(C)CC.
What is the InChIKey of dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JBWVQDPEGDINMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31ClN2O3/c1-4-6-7-8-9-10-11-12-13-23-17(22)19-15(14(3)5-2)16(21)20-18/h4,14-15H,1,5-13H2,2-3H3,(H,19,22)(H,20,21).
What are the key properties of dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate?
dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 346.90 g/mol, XLogP of 4.31, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl N-[1-(chloroamino)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90089497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).