(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one

C23H30N2O4 — CID 11025733

IUPAC(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@]12Oc1ccccc1C(=O)N2C(=O)[C@H](C)[C@@H]1CC(=O)N1
InChIInChI=1S/C23H30N2O4/c1-13(2)17-10-9-14(3)12-23(17)25(21(27)15(4)18-11-20(26)24-18)22(28)16-7-5-6-8-19(16)29-23/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,24,26)/t14-,15+,17+,18-,23+/m0/s1
InChIKeyCIFPMPANAZDPDX-DTJMJDLVSA-N
MW398.50 g/mol
LogP3.36
Rot. Bonds3

About (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one

(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 11025733) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID11025733
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@]12Oc1ccccc1C(=O)N2C(=O)[C@H](C)[C@@H]1CC(=O)N1
InChIInChI=1S/C23H30N2O4/c1-13(2)17-10-9-14(3)12-23(17)25(21(27)15(4)18-11-20(26)24-18)22(28)16-7-5-6-8-19(16)29-23/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,24,26)/t14-,15+,17+,18-,23+/m0/s1
InChIKeyCIFPMPANAZDPDX-DTJMJDLVSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one with MolForge

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Related Compounds

[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,2'S,5'R)-5'-methyl-4-oxo-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-3-carbonyl]butyl]-phenylmethoxycarbonylamino] acetate
CID 11767655
5'-methyl-2'-propan-2-ylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 604722
3-[2-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]-2-methyl-2-(2-methylpropyl)-1,3-benzoxazin-4-one
CID 67643755
CID 67692430
CID 67692430
3-[(2R)-2-[(2R,3S)-3-[2-[dimethyl(2-methylpropyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoyl]spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 70166092
(5R,6S,9R)-3,9-dimethyl-6-propan-2-yl-1-oxaspiro[4.5]decan-2-one
CID 45097863
2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
CID 58564303
(1R,2S,2'S,5R,5'R,8S,9S)-5'-methyl-2'-propan-2-yl-9-trimethylsilylspiro[4,7-dioxa-6-azatricyclo[6.3.0.02,6]undecane-5,1'-cyclohexane]-3-one
CID 10872244
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892
(3R,5E,8R,11R)-3,12-dimethyl-8,11-di(propan-2-yl)-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
CID 71758907
(3S,5Z,8S,11S)-3,12-dimethyl-8,11-di(propan-2-yl)-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
CID 71760350
5-methyl-1-(2-phenylcyclopropyl)-2-propan-2-ylcyclohexan-1-ol
CID 116516687

Frequently Asked Questions

What is the IUPAC name of (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 11025733) is (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is CC(C)[C@H]1CC[C@H](C)C[C@@]12Oc1ccccc1C(=O)N2C(=O)[C@H](C)[C@@H]1CC(=O)N1.
What is the InChIKey of (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is CIFPMPANAZDPDX-DTJMJDLVSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-13(2)17-10-9-14(3)12-23(17)25(21(27)15(4)18-11-20(26)24-18)22(28)16-7-5-6-8-19(16)29-23/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,24,26)/t14-,15+,17+,18-,23+/m0/s1.
What are the key properties of (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one?
(2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one has a molecular weight of 398.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'R,5'S)-5'-methyl-3-[(2R)-2-[(2S)-4-oxoazetidin-2-yl]propanoyl]-2'-propan-2-ylspiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 11025733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).