tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C40H49N3O9 — CID 155664231

IUPACtert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN(CCC1OCCO1)C(=O)c1ccc(COc2cccc(C(NC(=O)OC3C4COCC3CN(C(=O)OC(C)(C)C)C4)c3ccccc3)c2)cc1
InChIInChI=1S/C40H49N3O9/c1-40(2,3)52-39(46)43-22-31-25-47-26-32(23-43)36(31)51-38(45)41-35(28-9-6-5-7-10-28)30-11-8-12-33(21-30)50-24-27-13-15-29(16-14-27)37(44)42(4)18-17-34-48-19-20-49-34/h5-16,21,31-32,34-36H,17-20,22-26H2,1-4H3,(H,41,45)
InChIKeyKIHHXFKMDZLFOR-UHFFFAOYSA-N
MW715.84 g/mol
LogP5.80
Rot. Bonds11

About tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 155664231) has the molecular formula C40H49N3O9 and a molecular weight of 715.84 g/mol. Its IUPAC name is tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID155664231
Molecular FormulaC40H49N3O9
Molecular Weight715.84 g/mol
Exact Mass715.35
IUPAC Nametert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN(CCC1OCCO1)C(=O)c1ccc(COc2cccc(C(NC(=O)OC3C4COCC3CN(C(=O)OC(C)(C)C)C4)c3ccccc3)c2)cc1
InChIInChI=1S/C40H49N3O9/c1-40(2,3)52-39(46)43-22-31-25-47-26-32(23-43)36(31)51-38(45)41-35(28-9-6-5-7-10-28)30-11-8-12-33(21-30)50-24-27-13-15-29(16-14-27)37(44)42(4)18-17-34-48-19-20-49-34/h5-16,21,31-32,34-36H,17-20,22-26H2,1-4H3,(H,41,45)
InChIKeyKIHHXFKMDZLFOR-UHFFFAOYSA-N
XLogP5.80
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 9-[[[3-[[4-[5-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 155664245
[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 118073961
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
3-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoic acid
CID 71257487
2-[(4-formylphenyl)carbamoyl-methylamino]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90198162
3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
CID 90203280
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[[4-(1,3-dioxol-2-yl)phenyl]methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 141471799
1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 163588066
2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]-methylamino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 90212481
3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-chlorobenzoic acid
CID 90198172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 155664231) is tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CN(CCC1OCCO1)C(=O)c1ccc(COc2cccc(C(NC(=O)OC3C4COCC3CN(C(=O)OC(C)(C)C)C4)c3ccccc3)c2)cc1.
What is the InChIKey of tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is KIHHXFKMDZLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O9/c1-40(2,3)52-39(46)43-22-31-25-47-26-32(23-43)36(31)51-38(45)41-35(28-9-6-5-7-10-28)30-11-8-12-33(21-30)50-24-27-13-15-29(16-14-27)37(44)42(4)18-17-34-48-19-20-49-34/h5-16,21,31-32,34-36H,17-20,22-26H2,1-4H3,(H,41,45).
What are the key properties of tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 715.84 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[[3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamoyloxy]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 155664231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).