tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate

C14H18ClNO5S — CID 87254310

IUPACtert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2cccc(Cl)c2)COS1(=O)=O
InChIInChI=1S/C14H18ClNO5S/c1-14(2,3)21-13(17)16-12(9-20-22(16,18)19)8-10-5-4-6-11(15)7-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyCNYWLQMPLWELSQ-LBPRGKRZSA-N
MW347.82 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate

tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 87254310) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID87254310
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Nametert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2cccc(Cl)c2)COS1(=O)=O
InChIInChI=1S/C14H18ClNO5S/c1-14(2,3)21-13(17)16-12(9-20-22(16,18)19)8-10-5-4-6-11(15)7-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyCNYWLQMPLWELSQ-LBPRGKRZSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
CID 134357616
tert-butyl (4S)-2,2-dioxo-4-[2-(trideuteriomethoxy)ethyl]oxathiazolidine-3-carboxylate
CID 170585062
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
tert-butyl (4S)-4-(3,4-difluorophenyl)-2,2-dioxooxathiazolidine-3-carboxylate
CID 125498249
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69142409
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate
CID 170585109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate (CID 87254310) is tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2cccc(Cl)c2)COS1(=O)=O.
What is the InChIKey of tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is CNYWLQMPLWELSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-14(2,3)21-13(17)16-12(9-20-22(16,18)19)8-10-5-4-6-11(15)7-10/h4-7,12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate?
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 347.82 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 87254310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).