[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate

C16H21NO4 — CID 123814267

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(OC(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12-7-6-8-13(11-12)20-15(19)17-9-4-5-10-17/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyJKHDSGKVITXCGB-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.24
Rot. Bonds2

About [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate

[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 123814267) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID123814267
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc(OC(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12-7-6-8-13(11-12)20-15(19)17-9-4-5-10-17/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyJKHDSGKVITXCGB-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate (CID 123814267) is [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)c1cccc(OC(=O)N2CCCC2)c1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is JKHDSGKVITXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-14(18)12-7-6-8-13(11-12)20-15(19)17-9-4-5-10-17/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate?
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 123814267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).