methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate

C12H14ClNO3 — CID 122579158

IUPACmethyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1(O)CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3/c1-17-11(15)12(16)6-7-14(8-12)10-4-2-9(13)3-5-10/h2-5,16H,6-8H2,1H3
InChIKeyVGYUCNBPZLXVGO-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.45
Rot. Bonds2

About methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate

methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate (PubChem CID 122579158) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate
PubChem CID122579158
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1(O)CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3/c1-17-11(15)12(16)6-7-14(8-12)10-4-2-9(13)3-5-10/h2-5,16H,6-8H2,1H3
InChIKeyVGYUCNBPZLXVGO-UHFFFAOYSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate (CID 122579158) is methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate is COC(=O)C1(O)CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate?
The InChIKey is VGYUCNBPZLXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-17-11(15)12(16)6-7-14(8-12)10-4-2-9(13)3-5-10/h2-5,16H,6-8H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate?
methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate is sourced from PubChem (CID 122579158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).