[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride

C31H36ClN3O6 — CID 90669274

IUPAC[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
SMILESCl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(C(C)(C)C)cc3)[C@@H](COC(=O)c3ccc(C(C)(C)C)cc3)O[C@H]12
InChIInChI=1S/C31H35N3O6.ClH/c1-30(2,3)20-11-7-18(8-12-20)27(35)37-17-22-24(25-26(38-22)34-16-15-23(32)33-29(34)40-25)39-28(36)19-9-13-21(14-10-19)31(4,5)6;/h7-16,22,24-26,32H,17H2,1-6H3;1H/b32-23+;/t22-,24-,25-,26-;/m1./s1
InChIKeyCTAMXXLGNAQAQH-WGNCJPEVSA-N
MW582.10 g/mol
LogP5.12
Rot. Bonds5

About [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride

[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride (PubChem CID 90669274) has the molecular formula C31H36ClN3O6 and a molecular weight of 582.10 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
PubChem CID90669274
Molecular FormulaC31H36ClN3O6
Molecular Weight582.10 g/mol
Exact Mass581.23
IUPAC Name[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
SMILESCl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(C(C)(C)C)cc3)[C@@H](COC(=O)c3ccc(C(C)(C)C)cc3)O[C@H]12
InChIInChI=1S/C31H35N3O6.ClH/c1-30(2,3)20-11-7-18(8-12-20)27(35)37-17-22-24(25-26(38-22)34-16-15-23(32)33-29(34)40-25)39-28(36)19-9-13-21(14-10-19)31(4,5)6;/h7-16,22,24-26,32H,17H2,1-6H3;1H/b32-23+;/t22-,24-,25-,26-;/m1./s1
InChIKeyCTAMXXLGNAQAQH-WGNCJPEVSA-N
XLogP5.12
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride with MolForge

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Related Compounds

[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
CID 90669276
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
CID 90677759
[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
CID 90669281
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] acetate;hydrochloride
CID 90677692
[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
CID 90677744
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl adamantane-1-carboxylate
CID 90677761
[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate
CID 90669241
[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
CID 90669268
[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
CID 90677769
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dodecanoate
CID 90677711
[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] nonanoate
CID 90677705

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride (CID 90669274) is [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride is Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(C(C)(C)C)cc3)[C@@H](COC(=O)c3ccc(C(C)(C)C)cc3)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride?
The InChIKey is CTAMXXLGNAQAQH-WGNCJPEVSA-N. The full InChI is InChI=1S/C31H35N3O6.ClH/c1-30(2,3)20-11-7-18(8-12-20)27(35)37-17-22-24(25-26(38-22)34-16-15-23(32)33-29(34)40-25)39-28(36)19-9-13-21(14-10-19)31(4,5)6;/h7-16,22,24-26,32H,17H2,1-6H3;1H/b32-23+;/t22-,24-,25-,26-;/m1./s1.
What are the key properties of [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride?
[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride has a molecular weight of 582.10 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 90669274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).