tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate

C14H26N2O2 — CID 134429719

IUPACtert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate
SMILESCC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-10-7-8-11(12(9-10)16(5)6)15-13(17)18-14(2,3)4/h7,11-12H,8-9H2,1-6H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyPOOLUTLUSYYGRV-RYUDHWBXSA-N
MW254.37 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate (PubChem CID 134429719) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate
PubChem CID134429719
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate
SMILESCC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-10-7-8-11(12(9-10)16(5)6)15-13(17)18-14(2,3)4/h7,11-12H,8-9H2,1-6H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyPOOLUTLUSYYGRV-RYUDHWBXSA-N
XLogP2.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(1R,3S,4R)-3-(dimethylamino)-4-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate
CID 159804213
[(4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamic acid
CID 69017536
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
tert-butyl N-[(6S)-6-[(3,5-dinitrobenzoyl)-methylamino]cyclohex-3-en-1-yl]carbamate
CID 143532200
tert-butyl N-[2-(trifluoromethyl)cyclopropyl]carbamate
CID 126970282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate (CID 134429719) is tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate is CC1=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](N(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate?
The InChIKey is POOLUTLUSYYGRV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-7-8-11(12(9-10)16(5)6)15-13(17)18-14(2,3)4/h7,11-12H,8-9H2,1-6H3,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate has a molecular weight of 254.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-(dimethylamino)-4-methylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 134429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).