(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one

C20H29NO3 — CID 10936465

IUPAC(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one
SMILESCC(C)CC[C@H]1C(=O)N(OC2CCCCO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-15(2)11-12-17-18(14-16-8-4-3-5-9-16)21(20(17)22)24-19-10-6-7-13-23-19/h3-5,8-9,15,17-19H,6-7,10-14H2,1-2H3/t17-,18+,19?/m1/s1
InChIKeyFGWONDJMBZDWGE-YTYFACEESA-N
MW331.46 g/mol
LogP3.95
Rot. Bonds7

About (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one

(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one (PubChem CID 10936465) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one
PubChem CID10936465
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one
SMILESCC(C)CC[C@H]1C(=O)N(OC2CCCCO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-15(2)11-12-17-18(14-16-8-4-3-5-9-16)21(20(17)22)24-19-10-6-7-13-23-19/h3-5,8-9,15,17-19H,6-7,10-14H2,1-2H3/t17-,18+,19?/m1/s1
InChIKeyFGWONDJMBZDWGE-YTYFACEESA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-(3-methylbutyl)-1-(oxan-2-yloxy)-4-propan-2-ylazetidin-2-one
CID 11098054
4-methyl-1-(oxan-2-yloxy)-3-(5-phenylpentyl)azetidin-2-one
CID 21268070
(3R,4S)-3-(2-methylpropyl)-1-(oxan-2-yloxy)-4-propan-2-ylazetidin-2-one
CID 57199576
(3R,4S)-4-methyl-1-(oxan-2-yloxy)-3-[(4-phenylcyclohexyl)methyl]azetidin-2-one
CID 56987650
3-(cyclohexylmethyl)-4-ethyl-1-(oxan-2-yloxy)azetidin-2-one
CID 54244937
(3R,4S)-3-[3-(4-chlorophenyl)propyl]-4-methyl-1-(oxan-2-yloxy)azetidin-2-one
CID 57026434
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
(4S)-4-benzyl-3-[(2S,6R)-2-methyl-6-(oxan-2-yloxy)heptanoyl]-1,3-oxazolidin-2-one
CID 178078188
4-methyl-1-(oxan-2-yloxy)-3-prop-2-ynylazetidin-2-one
CID 18333989
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one?
The IUPAC name of (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one (CID 10936465) is (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one is CC(C)CC[C@H]1C(=O)N(OC2CCCCO2)[C@H]1Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one?
The InChIKey is FGWONDJMBZDWGE-YTYFACEESA-N. The full InChI is InChI=1S/C20H29NO3/c1-15(2)11-12-17-18(14-16-8-4-3-5-9-16)21(20(17)22)24-19-10-6-7-13-23-19/h3-5,8-9,15,17-19H,6-7,10-14H2,1-2H3/t17-,18+,19?/m1/s1.
What are the key properties of (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one?
(3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one has a molecular weight of 331.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-benzyl-3-(3-methylbutyl)-1-(oxan-2-yloxy)azetidin-2-one is sourced from PubChem (CID 10936465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).