tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate

C27H37FN2O5S — CID 139148448

IUPACtert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C27H37FN2O5S/c1-25(2,3)35-24(32)29-16-21(28)14-19(13-18-9-7-6-8-10-18)23(31)30-22-15-20-11-12-27(22,26(20,4)5)17-36(30,33)34/h6-10,14,19-20,22H,11-13,15-17H2,1-5H3,(H,29,32)/b21-14-/t19-,20-,22-,27-/m1/s1
InChIKeyOPLRRHGSXFMUDN-XAWJZCJWSA-N
MW520.67 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate

tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate (PubChem CID 139148448) has the molecular formula C27H37FN2O5S and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
PubChem CID139148448
Molecular FormulaC27H37FN2O5S
Molecular Weight520.67 g/mol
Exact Mass520.24
IUPAC Nametert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C27H37FN2O5S/c1-25(2,3)35-24(32)29-16-21(28)14-19(13-18-9-7-6-8-10-18)23(31)30-22-15-20-11-12-27(22,26(20,4)5)17-36(30,33)34/h6-10,14,19-20,22H,11-13,15-17H2,1-5H3,(H,29,32)/b21-14-/t19-,20-,22-,27-/m1/s1
InChIKeyOPLRRHGSXFMUDN-XAWJZCJWSA-N
XLogP4.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate (CID 139148448) is tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate?
The InChIKey is OPLRRHGSXFMUDN-XAWJZCJWSA-N. The full InChI is InChI=1S/C27H37FN2O5S/c1-25(2,3)35-24(32)29-16-21(28)14-19(13-18-9-7-6-8-10-18)23(31)30-22-15-20-11-12-27(22,26(20,4)5)17-36(30,33)34/h6-10,14,19-20,22H,11-13,15-17H2,1-5H3,(H,29,32)/b21-14-/t19-,20-,22-,27-/m1/s1.
What are the key properties of tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate?
tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,4R)-4-benzyl-5-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-fluoro-5-oxopent-2-enyl]carbamate is sourced from PubChem (CID 139148448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).