tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate

C14H22N4O2S — CID 133380890

IUPACtert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)15-10-6-7-18(8-10)12-16-11(17-21-12)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,15,19)/t10-/m0/s1
InChIKeyLMPMOLVHZPTTQW-JTQLQIEISA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133380890) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
PubChem CID133380890
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Nametert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C3CC3)ns2)C1
InChIInChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)15-10-6-7-18(8-10)12-16-11(17-21-12)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,15,19)/t10-/m0/s1
InChIKeyLMPMOLVHZPTTQW-JTQLQIEISA-N
XLogP2.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
N-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]butanamide
CID 71923656
N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]butanamide
CID 97097853
tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133380896
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-methylpiperidin-3-amine
CID 65276097
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
CID 171553486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate (CID 133380890) is tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C3CC3)ns2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is LMPMOLVHZPTTQW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2,3)20-13(19)15-10-6-7-18(8-10)12-16-11(17-21-12)9-4-5-9/h9-10H,4-8H2,1-3H3,(H,15,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 310.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133380890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).