tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate

C23H37FN2O5S — CID 101468319

IUPACtert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)/C(F)=C/CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H37FN2O5S/c1-14(2)19(25-20(28)31-21(3,4)5)16(24)8-9-18(27)26-17-12-15-10-11-23(17,22(15,6)7)13-32(26,29)30/h8,14-15,17,19H,9-13H2,1-7H3,(H,25,28)/b16-8-/t15?,17?,19-,23?/m1/s1
InChIKeyXBOFLAHJVJMIOT-MVFARRLBSA-N
MW472.62 g/mol
LogP4.15
Rot. Bonds5

About tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate

tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate (PubChem CID 101468319) has the molecular formula C23H37FN2O5S and a molecular weight of 472.62 g/mol. Its IUPAC name is tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
PubChem CID101468319
Molecular FormulaC23H37FN2O5S
Molecular Weight472.62 g/mol
Exact Mass472.24
IUPAC Nametert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)/C(F)=C/CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H37FN2O5S/c1-14(2)19(25-20(28)31-21(3,4)5)16(24)8-9-18(27)26-17-12-15-10-11-23(17,22(15,6)7)13-32(26,29)30/h8,14-15,17,19H,9-13H2,1-7H3,(H,25,28)/b16-8-/t15?,17?,19-,23?/m1/s1
InChIKeyXBOFLAHJVJMIOT-MVFARRLBSA-N
XLogP4.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4Z,6R)-6-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-fluoro-2,8-dimethylnona-4,8-dien-3-yl]carbamate
CID 24879870
tert-butyl (2S,3S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10816008
tert-butyl N-[(2S,3S,4R)-5-(dibenzylamino)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3,4-dimethyl-1,5-dioxopentan-2-yl]carbamate
CID 11215940
tert-butyl N-[(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methyl-1-oxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11800338
methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
CID 42640658
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
(3R)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylhexan-1-one
CID 99961952
(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
methyl (Z)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoate
CID 132580029
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate (CID 101468319) is tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)/C(F)=C/CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
The InChIKey is XBOFLAHJVJMIOT-MVFARRLBSA-N. The full InChI is InChI=1S/C23H37FN2O5S/c1-14(2)19(25-20(28)31-21(3,4)5)16(24)8-9-18(27)26-17-12-15-10-11-23(17,22(15,6)7)13-32(26,29)30/h8,14-15,17,19H,9-13H2,1-7H3,(H,25,28)/b16-8-/t15?,17?,19-,23?/m1/s1.
What are the key properties of tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate?
tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate has a molecular weight of 472.62 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,3R)-7-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluoro-2-methyl-7-oxohept-4-en-3-yl]carbamate is sourced from PubChem (CID 101468319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).