oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate

C22H33N3O3 — CID 67403663

IUPACoxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC2CCOCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C22H33N3O3/c1-16-14-18(23-22(26)28-20-8-12-27-13-9-20)5-6-21(16)24-11-7-19(15-24)25-10-3-4-17(25)2/h5-6,14,17,19-20H,3-4,7-13,15H2,1-2H3,(H,23,26)
InChIKeyINQUHXRLHOELQK-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.79
Rot. Bonds4

About oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate

oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 67403663) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
PubChem CID67403663
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nameoxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
SMILESCc1cc(NC(=O)OC2CCOCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C22H33N3O3/c1-16-14-18(23-22(26)28-20-8-12-27-13-9-20)5-6-21(16)24-11-7-19(15-24)25-10-3-4-17(25)2/h5-6,14,17,19-20H,3-4,7-13,15H2,1-2H3,(H,23,26)
InChIKeyINQUHXRLHOELQK-UHFFFAOYSA-N
XLogP3.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate (CID 67403663) is oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate is Cc1cc(NC(=O)OC2CCOCC2)ccc1N1CCC(N2CCCC2C)C1.
What is the InChIKey of oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is INQUHXRLHOELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-16-14-18(23-22(26)28-20-8-12-27-13-9-20)5-6-21(16)24-11-7-19(15-24)25-10-3-4-17(25)2/h5-6,14,17,19-20H,3-4,7-13,15H2,1-2H3,(H,23,26).
What are the key properties of oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate?
oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 387.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 67403663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).