tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate

C23H32N2O5 — CID 86714874

IUPACtert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C23H32N2O5/c1-16-20(17-12-8-6-9-13-17)29-19(26)15-11-7-10-14-18(21(27)25(16)5)24-22(28)30-23(2,3)4/h6-10,12-13,16,18,20H,11,14-15H2,1-5H3,(H,24,28)/b10-7+/t16-,18-,20+/m1/s1
InChIKeyHVJMLFHKWHNPBY-MKGRPJKYSA-N
MW416.52 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate

tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate (PubChem CID 86714874) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
PubChem CID86714874
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C
InChIInChI=1S/C23H32N2O5/c1-16-20(17-12-8-6-9-13-17)29-19(26)15-11-7-10-14-18(21(27)25(16)5)24-22(28)30-23(2,3)4/h6-10,12-13,16,18,20H,11,14-15H2,1-5H3,(H,24,28)/b10-7+/t16-,18-,20+/m1/s1
InChIKeyHVJMLFHKWHNPBY-MKGRPJKYSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6R,8Z)-3,4,6-trimethyl-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 140637251
(3S,5S,6R)-3-amino-1,6-dimethyl-5-phenylpiperidin-2-one;tert-butyl N-[(3S,5S,6R)-1,6-dimethyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
CID 159969067
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(1R,7S,8S)-7-methyl-2-oxo-8-phenylcyclononyl]carbamate
CID 163974164
tert-butyl N-[(4Z)-8-oxo-2,3,6,7-tetrahydro-1H-azocin-7-yl]carbamate
CID 141194832
(1R,3S,6S,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
CID 174051563
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
(2R,3R)-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
CID 22216391
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
(3S,5S)-3-amino-1-methyl-5-phenylpiperidin-2-one;tert-butyl N-(1-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate;tert-butyl N-[(3S,5S)-1-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate;ethane
CID 159065930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate (CID 86714874) is tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate is C[C@@H]1[C@@H](c2ccccc2)OC(=O)CC/C=C/C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C.
What is the InChIKey of tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate?
The InChIKey is HVJMLFHKWHNPBY-MKGRPJKYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-16-20(17-12-8-6-9-13-17)29-19(26)15-11-7-10-14-18(21(27)25(16)5)24-22(28)30-23(2,3)4/h6-10,12-13,16,18,20H,11,14-15H2,1-5H3,(H,24,28)/b10-7+/t16-,18-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate?
tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,6R,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]carbamate is sourced from PubChem (CID 86714874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).