tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate

C19H24N2O3 — CID 153425905

IUPACtert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate
SMILESCc1cccc(C2=CCC(NC(=O)OC(C)(C)C)[C@@H](N=C=O)C2)c1
InChIInChI=1S/C19H24N2O3/c1-13-6-5-7-14(10-13)15-8-9-16(17(11-15)20-12-22)21-18(23)24-19(2,3)4/h5-8,10,16-17H,9,11H2,1-4H3,(H,21,23)/t16?,17-/m0/s1
InChIKeySTBPKJUWWFJANF-DJNXLDHESA-N
MW328.41 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 153425905) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate
PubChem CID153425905
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate
SMILESCc1cccc(C2=CCC(NC(=O)OC(C)(C)C)[C@@H](N=C=O)C2)c1
InChIInChI=1S/C19H24N2O3/c1-13-6-5-7-14(10-13)15-8-9-16(17(11-15)20-12-22)21-18(23)24-19(2,3)4/h5-8,10,16-17H,9,11H2,1-4H3,(H,21,23)/t16?,17-/m0/s1
InChIKeySTBPKJUWWFJANF-DJNXLDHESA-N
XLogP3.77
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(1S)-3-(3-bromophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 159641817
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
benzyl (4S)-3-isocyanato-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 139448708
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[1-methyl-5-(3-methylphenyl)piperidin-3-yl]carbamate
CID 112544293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate (CID 153425905) is tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate is Cc1cccc(C2=CCC(NC(=O)OC(C)(C)C)[C@@H](N=C=O)C2)c1.
What is the InChIKey of tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is STBPKJUWWFJANF-DJNXLDHESA-N. The full InChI is InChI=1S/C19H24N2O3/c1-13-6-5-7-14(10-13)15-8-9-16(17(11-15)20-12-22)21-18(23)24-19(2,3)4/h5-8,10,16-17H,9,11H2,1-4H3,(H,21,23)/t16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 328.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-isocyanato-4-(3-methylphenyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 153425905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).