tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate

C16H25N5O2 — CID 102342025

IUPACtert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@H](/C=C/C#N)N=[N+]=[N-]
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)19-14(12-8-5-4-6-9-12)13(20-21-18)10-7-11-17/h7,10,12-14H,4-6,8-9H2,1-3H3,(H,19,22)/b10-7+/t13-,14+/m0/s1
InChIKeyBXNOUJQZGRFIKM-QZVITLNNSA-N
MW319.41 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate

tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate (PubChem CID 102342025) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate
PubChem CID102342025
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@H](/C=C/C#N)N=[N+]=[N-]
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)19-14(12-8-5-4-6-9-12)13(20-21-18)10-7-11-17/h7,10,12-14H,4-6,8-9H2,1-3H3,(H,19,22)/b10-7+/t13-,14+/m0/s1
InChIKeyBXNOUJQZGRFIKM-QZVITLNNSA-N
XLogP4.22
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate (CID 102342025) is tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate is CC(C)(C)OC(=O)N[C@H](C1CCCCC1)[C@H](/C=C/C#N)N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate?
The InChIKey is BXNOUJQZGRFIKM-QZVITLNNSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)19-14(12-8-5-4-6-9-12)13(20-21-18)10-7-11-17/h7,10,12-14H,4-6,8-9H2,1-3H3,(H,19,22)/b10-7+/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate?
tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R,2S)-2-azido-4-cyano-1-cyclohexylbut-3-enyl]carbamate is sourced from PubChem (CID 102342025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).