tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

C16H22ClNO3 — CID 71757706

IUPACtert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-15(2,3)21-14(19)18-8-7-16(20,11-18)10-12-5-4-6-13(17)9-12/h4-6,9,20H,7-8,10-11H2,1-3H3
InChIKeyOJCKLYBJYLDRFS-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 71757706) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID71757706
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-15(2,3)21-14(19)18-8-7-16(20,11-18)10-12-5-4-6-13(17)9-12/h4-6,9,20H,7-8,10-11H2,1-3H3
InChIKeyOJCKLYBJYLDRFS-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
CID 114280549
1-benzylcyclopentan-1-ol;tert-butyl 3-benzyl-3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;hydrochloride
CID 162247368
tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 162422818
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl (3S,4S)-3-(3-chlorophenoxy)-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 110145856
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate (CID 71757706) is tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OJCKLYBJYLDRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-15(2,3)21-14(19)18-8-7-16(20,11-18)10-12-5-4-6-13(17)9-12/h4-6,9,20H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71757706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).