(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one

C18H24N2O4 — CID 11370986

IUPAC(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
SMILESCOc1ccc(N2C(=O)[C@@]3(CCCN3)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H24N2O4/c1-17(2)23-11-14(24-17)15-18(9-4-10-19-18)16(21)20(15)12-5-7-13(22-3)8-6-12/h5-8,14-15,19H,4,9-11H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeyRLGVHRUJBHBPBQ-RVKKMQEKSA-N
MW332.40 g/mol
LogP1.68
Rot. Bonds3

About (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one

(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one (PubChem CID 11370986) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one.

Molecular Properties

Compound Name(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
PubChem CID11370986
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
SMILESCOc1ccc(N2C(=O)[C@@]3(CCCN3)[C@@H]2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H24N2O4/c1-17(2)23-11-14(24-17)15-18(9-4-10-19-18)16(21)20(15)12-5-7-13(22-3)8-6-12/h5-8,14-15,19H,4,9-11H2,1-3H3/t14-,15+,18-/m1/s1
InChIKeyRLGVHRUJBHBPBQ-RVKKMQEKSA-N
XLogP1.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one?
The IUPAC name of (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one (CID 11370986) is (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one.
What is the SMILES notation for (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one?
The canonical SMILES for (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one is COc1ccc(N2C(=O)[C@@]3(CCCN3)[C@@H]2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one?
The InChIKey is RLGVHRUJBHBPBQ-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-17(2)23-11-14(24-17)15-18(9-4-10-19-18)16(21)20(15)12-5-7-13(22-3)8-6-12/h5-8,14-15,19H,4,9-11H2,1-3H3/t14-,15+,18-/m1/s1.
What are the key properties of (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one?
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one has a molecular weight of 332.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one is sourced from PubChem (CID 11370986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).