ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate

C14H22N2O4 — CID 66785726

IUPACethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(C)(C#N)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O4/c1-6-19-10(17)14(7-8-14)13(5,9-15)16-11(18)20-12(2,3)4/h6-8H2,1-5H3,(H,16,18)
InChIKeyWPSMDCIDKBBPJQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.14
Rot. Bonds4

About ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate

ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate (PubChem CID 66785726) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
PubChem CID66785726
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nameethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(C)(C#N)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O4/c1-6-19-10(17)14(7-8-14)13(5,9-15)16-11(18)20-12(2,3)4/h6-8H2,1-5H3,(H,16,18)
InChIKeyWPSMDCIDKBBPJQ-UHFFFAOYSA-N
XLogP2.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate (CID 66785726) is ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C(C)(C#N)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The InChIKey is WPSMDCIDKBBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-6-19-10(17)14(7-8-14)13(5,9-15)16-11(18)20-12(2,3)4/h6-8H2,1-5H3,(H,16,18).
What are the key properties of ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66785726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).