1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate

C24H30N4O4 — CID 171824484

IUPAC1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC2CC3CCC(C2)N3C(=O)N2CCCC2)cc1)OCc1cnco1
InChIInChI=1S/C24H30N4O4/c29-23(31-15-22-14-25-16-32-22)26-19-5-3-17(4-6-19)11-18-12-20-7-8-21(13-18)28(20)24(30)27-9-1-2-10-27/h3-6,14,16,18,20-21H,1-2,7-13,15H2,(H,26,29)
InChIKeyLQYUPTBYOBIDJD-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.42
Rot. Bonds5

About 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate (PubChem CID 171824484) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate
PubChem CID171824484
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC2CC3CCC(C2)N3C(=O)N2CCCC2)cc1)OCc1cnco1
InChIInChI=1S/C24H30N4O4/c29-23(31-15-22-14-25-16-32-22)26-19-5-3-17(4-6-19)11-18-12-20-7-8-21(13-18)28(20)24(30)27-9-1-2-10-27/h3-6,14,16,18,20-21H,1-2,7-13,15H2,(H,26,29)
InChIKeyLQYUPTBYOBIDJD-UHFFFAOYSA-N
XLogP4.42
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate (CID 171824484) is 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate is O=C(Nc1ccc(CC2CC3CCC(C2)N3C(=O)N2CCCC2)cc1)OCc1cnco1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate?
The InChIKey is LQYUPTBYOBIDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-23(31-15-22-14-25-16-32-22)26-19-5-3-17(4-6-19)11-18-12-20-7-8-21(13-18)28(20)24(30)27-9-1-2-10-27/h3-6,14,16,18,20-21H,1-2,7-13,15H2,(H,26,29).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[4-[[8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 171824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).