methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate

C16H20N2O4 — CID 99826104

IUPACmethyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1CCCc1nc2ccccc2o1
InChIInChI=1S/C16H20N2O4/c1-21-16(20)13-9-11(19)10-18(13)8-4-7-15-17-12-5-2-3-6-14(12)22-15/h2-3,5-6,11,13,19H,4,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyYEZVWMVFHDGFOY-WCQYABFASA-N
MW304.35 g/mol
LogP1.37
Rot. Bonds5

About methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 99826104) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID99826104
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CN1CCCc1nc2ccccc2o1
InChIInChI=1S/C16H20N2O4/c1-21-16(20)13-9-11(19)10-18(13)8-4-7-15-17-12-5-2-3-6-14(12)22-15/h2-3,5-6,11,13,19H,4,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyYEZVWMVFHDGFOY-WCQYABFASA-N
XLogP1.37
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-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 (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate
CID 97064905
methyl 4-hydroxy-1-(4-hydroxybutyl)pyrrolidine-2-carboxylate
CID 112632967
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl (2R,4R)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99824076
methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 97159593
methyl (2R,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99858645
methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971584
methyl 4-hydroxy-1-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxylate
CID 115971528
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate (CID 99826104) is methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](O)CN1CCCc1nc2ccccc2o1.
What is the InChIKey of methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YEZVWMVFHDGFOY-WCQYABFASA-N. The full InChI is InChI=1S/C16H20N2O4/c1-21-16(20)13-9-11(19)10-18(13)8-4-7-15-17-12-5-2-3-6-14(12)22-15/h2-3,5-6,11,13,19H,4,7-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 99826104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).