tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate

C14H25NO4S — CID 126847601

IUPACtert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](SCC2CCCO2)C1
InChIInChI=1S/C14H25NO4S/c1-14(2,3)19-13(17)15-7-11(16)12(8-15)20-9-10-5-4-6-18-10/h10-12,16H,4-9H2,1-3H3/t10?,11-,12-/m1/s1
InChIKeyIQIZHZSRRRMZIK-PQDIPPBSSA-N
MW303.42 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 126847601) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID126847601
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](SCC2CCCO2)C1
InChIInChI=1S/C14H25NO4S/c1-14(2,3)19-13(17)15-7-11(16)12(8-15)20-9-10-5-4-6-18-10/h10-12,16H,4-9H2,1-3H3/t10?,11-,12-/m1/s1
InChIKeyIQIZHZSRRRMZIK-PQDIPPBSSA-N
XLogP1.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)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 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(oxolan-2-ylmethylsulfanyl)azetidin-3-yl]acetic acid
CID 107141297
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580
tert-butyl 3-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]azetidine-1-carboxylate
CID 86802225
tert-butyl (3S)-3-methoxy-4-(oxolan-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 107244852
tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate
CID 142434776
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466312
tert-butyl 3-[2-(oxolan-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 107249811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate (CID 126847601) is tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](SCC2CCCO2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is IQIZHZSRRRMZIK-PQDIPPBSSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-14(2,3)19-13(17)15-7-11(16)12(8-15)20-9-10-5-4-6-18-10/h10-12,16H,4-9H2,1-3H3/t10?,11-,12-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 303.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126847601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).