tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate

C25H31ClN2O5S — CID 51359572

IUPACtert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31ClN2O5S/c1-17-23(18-9-6-5-7-10-18)32-21-13-12-19(26)15-22(21)34(30,31)28(17)16-20-11-8-14-27(20)24(29)33-25(2,3)4/h5-7,9-10,12-13,15,17,20,23H,8,11,14,16H2,1-4H3/t17-,20-,23+/m0/s1
InChIKeyCVEUZVKMNDNYMR-KPDCDPCYSA-N
MW507.05 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 51359572) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID51359572
Molecular FormulaC25H31ClN2O5S
Molecular Weight507.05 g/mol
Exact Mass506.16
IUPAC Nametert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31ClN2O5S/c1-17-23(18-9-6-5-7-10-18)32-21-13-12-19(26)15-22(21)34(30,31)28(17)16-20-11-8-14-27(20)24(29)33-25(2,3)4/h5-7,9-10,12-13,15,17,20,23H,8,11,14,16H2,1-4H3/t17-,20-,23+/m0/s1
InChIKeyCVEUZVKMNDNYMR-KPDCDPCYSA-N
XLogP5.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.05
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate (CID 51359572) is tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate is C[C@H]1[C@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CVEUZVKMNDNYMR-KPDCDPCYSA-N. The full InChI is InChI=1S/C25H31ClN2O5S/c1-17-23(18-9-6-5-7-10-18)32-21-13-12-19(26)15-22(21)34(30,31)28(17)16-20-11-8-14-27(20)24(29)33-25(2,3)4/h5-7,9-10,12-13,15,17,20,23H,8,11,14,16H2,1-4H3/t17-,20-,23+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 507.05 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3S,4S)-8-chloro-3-methyl-1,1-dioxo-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51359572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).