tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate

C14H26N2O3 — CID 95898119

IUPACtert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
SMILESC=CCC[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-7-8-9-11(10-12(17)16(5)6)15-13(18)19-14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,18)/t11-/m1/s1
InChIKeyNLXLJIYDPZIPJX-LLVKDONJSA-N
MW270.37 g/mol
LogP2.32
Rot. Bonds6

About tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate

tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate (PubChem CID 95898119) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
PubChem CID95898119
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
SMILESC=CCC[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-7-8-9-11(10-12(17)16(5)6)15-13(18)19-14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,18)/t11-/m1/s1
InChIKeyNLXLJIYDPZIPJX-LLVKDONJSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
CID 162537263
methyl N-hept-6-en-3-ylcarbamate
CID 176564834
ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate
CID 11222411
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
N-cyclohexylcyclohexanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 68733771
tert-butyl N-[1-(2-methoxyethylamino)hept-6-en-2-yl]carbamate
CID 165451025
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate (CID 95898119) is tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate is C=CCC[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate?
The InChIKey is NLXLJIYDPZIPJX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-7-8-9-11(10-12(17)16(5)6)15-13(18)19-14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,15,18)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate?
tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate has a molecular weight of 270.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate is sourced from PubChem (CID 95898119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).