tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate

C13H24N2O4 — CID 90052280

IUPACtert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
SMILESCOCCC(C#N)(CCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-13(10-14,6-8-17-4)7-9-18-5/h6-9H2,1-5H3,(H,15,16)
InChIKeyLZMYADSVEWYWQE-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.85
Rot. Bonds7

About tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate

tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate (PubChem CID 90052280) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
PubChem CID90052280
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
SMILESCOCCC(C#N)(CCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-13(10-14,6-8-17-4)7-9-18-5/h6-9H2,1-5H3,(H,15,16)
InChIKeyLZMYADSVEWYWQE-UHFFFAOYSA-N
XLogP1.85
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
N-(2-cyano-4-methoxybutan-2-yl)acetamide
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(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
methyl 2-amino-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88647056
tert-butyl N-(2-methoxyethylamino)carbamate
CID 87253859
tert-butyl N-[1-(4-methoxybutan-2-ylamino)-2-methylpropan-2-yl]carbamate
CID 103788272
tert-butyl N-(2-methyl-4-prop-2-ynoxybutan-2-yl)carbamate
CID 138727508
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(2-cyanopropan-2-ylamino)carbamate
CID 45091909
tert-butyl N-[(Z)-4-cyano-5-(dimethylamino)-2-methylpent-4-en-2-yl]carbamate
CID 130466053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate (CID 90052280) is tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate is COCCC(C#N)(CCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate?
The InChIKey is LZMYADSVEWYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-13(10-14,6-8-17-4)7-9-18-5/h6-9H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate?
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate has a molecular weight of 272.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate is sourced from PubChem (CID 90052280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).