tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate

C25H33ClN2O4 — CID 25215830

IUPACtert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](c1ccccc1Cl)[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C25H33ClN2O4/c1-23(2,3)32-22(30)27-13-15(14-9-7-8-10-17(14)26)18-21(29)31-20-19(28-18)16-11-12-25(20,6)24(16,4)5/h7-10,15-16,18,20H,11-13H2,1-6H3,(H,27,30)/t15-,16+,18+,20+,25-/m0/s1
InChIKeyUPGQGSWCPVZBOH-QZUQGSQGSA-N
MW461.00 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate

tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate (PubChem CID 25215830) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate
PubChem CID25215830
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Nametert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](c1ccccc1Cl)[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C25H33ClN2O4/c1-23(2,3)32-22(30)27-13-15(14-9-7-8-10-17(14)26)18-21(29)31-20-19(28-18)16-11-12-25(20,6)24(16,4)5/h7-10,15-16,18,20H,11-13H2,1-6H3,(H,27,30)/t15-,16+,18+,20+,25-/m0/s1
InChIKeyUPGQGSWCPVZBOH-QZUQGSQGSA-N
XLogP5.14
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[3-amino-2-(2-chlorophenyl)propyl]carbamate
CID 84730749
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[(2S)-2-(3-fluorophenyl)-2-(5-oxooxolan-2-yl)ethyl]carbamate
CID 90787456
tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate
CID 43044946
tert-butyl N-[2-[1-(2-chlorophenyl)ethylamino]cyclopropyl]carbamate
CID 107238238
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884493
tert-butyl N-[2-[4-(3,3-dimethylbutyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 70138719
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[1-(2-chlorophenyl)-2,3-dihydroxycyclopentyl]carbamate
CID 139573264
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate (CID 25215830) is tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](c1ccccc1Cl)[C@H]1N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate?
The InChIKey is UPGQGSWCPVZBOH-QZUQGSQGSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-23(2,3)32-22(30)27-13-15(14-9-7-8-10-17(14)26)18-21(29)31-20-19(28-18)16-11-12-25(20,6)24(16,4)5/h7-10,15-16,18,20H,11-13H2,1-6H3,(H,27,30)/t15-,16+,18+,20+,25-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate?
tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate has a molecular weight of 461.00 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(2-chlorophenyl)-2-[(1R,2S,5R,8S)-1,11,11-trimethyl-4-oxo-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-5-yl]ethyl]carbamate is sourced from PubChem (CID 25215830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).