tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate

C32H49N5O6 — CID 165115200

IUPACtert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate
SMILESCC1OC2=C(C=C(C3CN(C(=O)OC(C)(C)C)C3)NC2(C)C)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12
InChIInChI=1S/C32H49N5O6/c1-20-25-23(35-13-15-40-16-14-35)11-12-33-32(25,10)37(28(39)43-30(5,6)7)24-17-22(34-31(8,9)26(24)41-20)21-18-36(19-21)27(38)42-29(2,3)4/h11-12,17,20-21,33-34H,13-16,18-19H2,1-10H3
InChIKeyWCEUSYQTHINROA-UHFFFAOYSA-N
MW599.77 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate

tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate (PubChem CID 165115200) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate
PubChem CID165115200
Molecular FormulaC32H49N5O6
Molecular Weight599.77 g/mol
Exact Mass599.37
IUPAC Nametert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate
SMILESCC1OC2=C(C=C(C3CN(C(=O)OC(C)(C)C)C3)NC2(C)C)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12
InChIInChI=1S/C32H49N5O6/c1-20-25-23(35-13-15-40-16-14-35)11-12-33-32(25,10)37(28(39)43-30(5,6)7)24-17-22(34-31(8,9)26(24)41-20)21-18-36(19-21)27(38)42-29(2,3)4/h11-12,17,20-21,33-34H,13-16,18-19H2,1-10H3
InChIKeyWCEUSYQTHINROA-UHFFFAOYSA-N
XLogP4.41
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 12-cyano-3,9-dimethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),5,7,11,13-pentaene-2-carboxylate
CID 165115196
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 3-[4-(9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidine-1-carboxylate
CID 164545903
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
tert-butyl 6-(1,3-oxazol-4-yl)-1,4-oxazepane-4-carboxylate
CID 170903584
(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-morpholin-4-ylpiperidine-3-carboxylic acid
CID 125457367
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate?
The IUPAC name of tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate (CID 165115200) is tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate.
What is the SMILES notation for tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate?
The canonical SMILES for tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate is CC1OC2=C(C=C(C3CN(C(=O)OC(C)(C)C)C3)NC2(C)C)N(C(=O)OC(C)(C)C)C2(C)NC=CC(N3CCOCC3)=C12.
What is the InChIKey of tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate?
The InChIKey is WCEUSYQTHINROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O6/c1-20-25-23(35-13-15-40-16-14-35)11-12-33-32(25,10)37(28(39)43-30(5,6)7)24-17-22(34-31(8,9)26(24)41-20)21-18-36(19-21)27(38)42-29(2,3)4/h11-12,17,20-21,33-34H,13-16,18-19H2,1-10H3.
What are the key properties of tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate?
tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate has a molecular weight of 599.77 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,9,12,12-tetramethyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,14-tetraene-2-carboxylate is sourced from PubChem (CID 165115200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).