methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate

C16H18N2O3S — CID 99779014

IUPACmethyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H18N2O3S/c1-21-16(20)13-7-12(19)9-18(13)10-15-17-8-14(22-15)11-5-3-2-4-6-11/h2-6,8,12-13,19H,7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeySSEHJBNROQQZPS-OLZOCXBDSA-N
MW318.40 g/mol
LogP1.92
Rot. Bonds4

About methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 99779014) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID99779014
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H18N2O3S/c1-21-16(20)13-7-12(19)9-18(13)10-15-17-8-14(22-15)11-5-3-2-4-6-11/h2-6,8,12-13,19H,7,9-10H2,1H3/t12-,13+/m1/s1
InChIKeySSEHJBNROQQZPS-OLZOCXBDSA-N
XLogP1.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-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

methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 71918050
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
CID 71969468
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl (2S,4R)-4-hydroxy-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 99822543
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate (CID 99779014) is methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(-c2ccccc2)s1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is SSEHJBNROQQZPS-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-21-16(20)13-7-12(19)9-18(13)10-15-17-8-14(22-15)11-5-3-2-4-6-11/h2-6,8,12-13,19H,7,9-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[(5-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99779014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).