tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid

C18H22F2N4O2S — CID 130275961

IUPACtert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N4O2S/c1-18(2,3)24(17(25)26)16-9-23(7-12-10-27-22-21-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,25,26)/t13-,16+/m0/s1
InChIKeyYRGIRSMMTLLTSD-XJKSGUPXSA-N
MW396.46 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 130275961) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID130275961
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Nametert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N4O2S/c1-18(2,3)24(17(25)26)16-9-23(7-12-10-27-22-21-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,25,26)/t13-,16+/m0/s1
InChIKeyYRGIRSMMTLLTSD-XJKSGUPXSA-N
XLogP3.56
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid (CID 130275961) is tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is YRGIRSMMTLLTSD-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-18(2,3)24(17(25)26)16-9-23(7-12-10-27-22-21-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,25,26)/t13-,16+/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 396.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 130275961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).