tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate

C21H34N2O2 — CID 67871240

IUPACtert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@@H](C/C=C\CCCC#N)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)25-19(24)23-18-15(11-9-7-6-8-10-12-22)13-16-14-17(18)21(16,4)5/h7,9,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,24)/b9-7-/t15-,16-,17-,18+/m0/s1
InChIKeyAYXXHNLJWNBSNR-MTUJYXBWSA-N
MW346.52 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate

tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate (PubChem CID 67871240) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
PubChem CID67871240
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nametert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@@H](C/C=C\CCCC#N)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)25-19(24)23-18-15(11-9-7-6-8-10-12-22)13-16-14-17(18)21(16,4)5/h7,9,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,24)/b9-7-/t15-,16-,17-,18+/m0/s1
InChIKeyAYXXHNLJWNBSNR-MTUJYXBWSA-N
XLogP5.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3-(2-hydroxyethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate
CID 135011721
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-(8-cyanooct-3-en-2-yl)carbamate
CID 123583183
tert-butyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]carbamate
CID 102577946
tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
CID 170384776
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-[(2S)-4-cyano-1-oxobutan-2-yl]carbamate
CID 45092144
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921
tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
CID 79458920
ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate
CID 102413255
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate (CID 67871240) is tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@@H](C/C=C\CCCC#N)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate?
The InChIKey is AYXXHNLJWNBSNR-MTUJYXBWSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-20(2,3)25-19(24)23-18-15(11-9-7-6-8-10-12-22)13-16-14-17(18)21(16,4)5/h7,9,15-18H,6,8,10-11,13-14H2,1-5H3,(H,23,24)/b9-7-/t15-,16-,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate?
tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate has a molecular weight of 346.52 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]carbamate is sourced from PubChem (CID 67871240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).