1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate

C14H25NO5S — CID 10990793

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SCCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-14(2,3)20-13(18)15-9-10(21-7-5-6-16)8-11(15)12(17)19-4/h10-11,16H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyOEIKRHUVRIQQIX-MNOVXSKESA-N
MW319.42 g/mol
LogP1.65
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 10990793) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate
PubChem CID10990793
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](SCCCO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5S/c1-14(2,3)20-13(18)15-9-10(21-7-5-6-16)8-11(15)12(17)19-4/h10-11,16H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyOEIKRHUVRIQQIX-MNOVXSKESA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate 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

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CID 689016
(4S)-1-Boc-4-(methylsulfonyl)-L-proline
CID 72208249
1-(3-(Acetylthio)-2-methylpropanyl)-l-proline
CID 12763949
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(trifluoromethylsulfanyl)pyrrolidine-1,2-dicarboxylate
CID 176438253
1-(3-Acetylthio-2-methylpropanoyl)-L-Proline tert-butyl Ester
CID 14181517
methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate
CID 102561828
1-[(2r)-3-(Acetylsulfanyl)-2-methylpropanoyl]-l-proline
CID 689015
(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
CID 3085301
methyl (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
CID 10978648
Methyl (4r)-4-hydroxy-1-(methylsulfanylacetyl)-l-prolinate
CID 166176594
1-(Tert-butyl) 2-(3-hydroxypropyl) pyrrolidine-1,2-dicarboxylate
CID 168301537
(2S)-1-((2S)-3-(((2R)-3-(Acetylsulfanyl)-2-methylpropanoyl)sulfanyl)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 71587630

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate (CID 10990793) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](SCCCO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is OEIKRHUVRIQQIX-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25NO5S/c1-14(2,3)20-13(18)15-9-10(21-7-5-6-16)8-11(15)12(17)19-4/h10-11,16H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 319.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3-hydroxypropylsulfanyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10990793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).