(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate

C24H32ClN3O4 — CID 68619474

IUPAC(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
SMILESCC(C)c1cc(OC(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)on1
InChIInChI=1S/C24H32ClN3O4/c1-16(2)22-13-23(32-26-22)31-24(29)27(3)14-17-10-20(11-17)30-19-7-6-18(21(25)12-19)15-28-8-4-5-9-28/h6-7,12-13,16-17,20H,4-5,8-11,14-15H2,1-3H3
InChIKeyKJBFQVQDHOYTIL-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.34
Rot. Bonds8

About (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate

(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate (PubChem CID 68619474) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
PubChem CID68619474
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Name(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
SMILESCC(C)c1cc(OC(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)on1
InChIInChI=1S/C24H32ClN3O4/c1-16(2)22-13-23(32-26-22)31-24(29)27(3)14-17-10-20(11-17)30-19-7-6-18(21(25)12-19)15-28-8-4-5-9-28/h6-7,12-13,16-17,20H,4-5,8-11,14-15H2,1-3H3
InChIKeyKJBFQVQDHOYTIL-UHFFFAOYSA-N
XLogP5.34
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The IUPAC name of (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate (CID 68619474) is (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate.
What is the SMILES notation for (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The canonical SMILES for (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate is CC(C)c1cc(OC(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)on1.
What is the InChIKey of (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The InChIKey is KJBFQVQDHOYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-16(2)22-13-23(32-26-22)31-24(29)27(3)14-17-10-20(11-17)30-19-7-6-18(21(25)12-19)15-28-8-4-5-9-28/h6-7,12-13,16-17,20H,4-5,8-11,14-15H2,1-3H3.
What are the key properties of (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate has a molecular weight of 461.99 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68619474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).