ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate

C12H17N3O5 — CID 7159958

IUPACethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC=C(C#N)O[C@H]1NC(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-3-18-11(16)14-9-6-5-8(7-13)20-10(9)15-12(17)19-4-2/h5,9-10H,3-4,6H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1
InChIKeyJGPKNRJWEHTNPR-VHSXEESVSA-N
MW283.28 g/mol
LogP1.00
Rot. Bonds4

About ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate

ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 7159958) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
PubChem CID7159958
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1CC=C(C#N)O[C@H]1NC(=O)OCC
InChIInChI=1S/C12H17N3O5/c1-3-18-11(16)14-9-6-5-8(7-13)20-10(9)15-12(17)19-4-2/h5,9-10H,3-4,6H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1
InChIKeyJGPKNRJWEHTNPR-VHSXEESVSA-N
XLogP1.00
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl [(3S,6Z)-6-(cyanomethylene)tetrahydro-2H-pyran-3-yl]carbamate
CID 118494579
tert-butyl N-[(3S)-6-(cyanomethylidene)oxan-3-yl]carbamate
CID 123283860
tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate
CID 126745803
tert-butyl [(3S,6E)-6-(cyanomethylene)tetrahydro-2H-pyran-3-yl]carbamate
CID 131744668
tert-butyl N-[(6Z)-6-(cyanomethylidene)oxan-3-yl]carbamate
CID 144954873
ethyl N-[6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 2751297
ethyl N-[(2R,3R)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 7159956
ethyl N-[(2S,3R)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 7159960
ethyl N-[(2S,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 7159961

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 7159958) is ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate is CCOC(=O)N[C@H]1CC=C(C#N)O[C@H]1NC(=O)OCC.
What is the InChIKey of ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is JGPKNRJWEHTNPR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-18-11(16)14-9-6-5-8(7-13)20-10(9)15-12(17)19-4-2/h5,9-10H,3-4,6H2,1-2H3,(H,14,16)(H,15,17)/t9-,10+/m0/s1.
What are the key properties of ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate?
ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 283.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 7159958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).