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

C18H22F2N4O2S — CID 130275965

IUPACtert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N4O2S/c1-18(2,3)26-17(25)21-16-9-24(7-12-10-27-23-22-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,21,25)/t13-,16+/m0/s1
InChIKeyPKWADMZYVAVLDN-XJKSGUPXSA-N
MW396.46 g/mol
LogP3.31
Rot. Bonds4

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

tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate (PubChem CID 130275965) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate
PubChem CID130275965
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Nametert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H22F2N4O2S/c1-18(2,3)26-17(25)21-16-9-24(7-12-10-27-23-22-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,21,25)/t13-,16+/m0/s1
InChIKeyPKWADMZYVAVLDN-XJKSGUPXSA-N
XLogP3.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate (CID 130275965) is tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2csnn2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PKWADMZYVAVLDN-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-18(2,3)26-17(25)21-16-9-24(7-12-10-27-23-22-12)8-13(16)11-4-5-14(19)15(20)6-11/h4-6,10,13,16H,7-9H2,1-3H3,(H,21,25)/t13-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 396.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130275965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).