tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate

C14H21ClN2O3S — CID 97171383

IUPACtert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCc2cnc(Cl)s2)C1
InChIInChI=1S/C14H21ClN2O3S/c1-14(2,3)20-13(18)17-5-4-10(7-17)8-19-9-11-6-16-12(15)21-11/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyBQUJEBRHNZJUPG-JTQLQIEISA-N
MW332.85 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 97171383) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID97171383
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Nametert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COCc2cnc(Cl)s2)C1
InChIInChI=1S/C14H21ClN2O3S/c1-14(2,3)20-13(18)17-5-4-10(7-17)8-19-9-11-6-16-12(15)21-11/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1
InChIKeyBQUJEBRHNZJUPG-JTQLQIEISA-N
XLogP3.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl (3R)-3-[(S)-(2-chloro-1,3-thiazol-5-yl)methylsulfinyl]piperidine-1-carboxylate
CID 97171993
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171365
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
tert-butyl 4-[[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 168580839
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate (CID 97171383) is tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COCc2cnc(Cl)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is BQUJEBRHNZJUPG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-14(2,3)20-13(18)17-5-4-10(7-17)8-19-9-11-6-16-12(15)21-11/h6,10H,4-5,7-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 332.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97171383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).