prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate

C32H46N2O7Si — CID 10326224

IUPACprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C32H46N2O7Si/c1-9-19-39-25(35)20-33-27(26(30(33)38)22(3)41-42(7,8)31(4,5)6)21(2)28(36)34-29(37)23-15-11-12-16-24(23)40-32(34)17-13-10-14-18-32/h9,11-12,15-16,21-22,26-27H,1,10,13-14,17-20H2,2-8H3/t21-,22-,26-,27-/m1/s1
InChIKeySPBPVVYZXVABPX-IKAXQFJBSA-N
MW598.81 g/mol
LogP5.31
Rot. Bonds9

About prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate

prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate (PubChem CID 10326224) has the molecular formula C32H46N2O7Si and a molecular weight of 598.81 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate
PubChem CID10326224
Molecular FormulaC32H46N2O7Si
Molecular Weight598.81 g/mol
Exact Mass598.31
IUPAC Nameprop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C32H46N2O7Si/c1-9-19-39-25(35)20-33-27(26(30(33)38)22(3)41-42(7,8)31(4,5)6)21(2)28(36)34-29(37)23-15-11-12-16-24(23)40-32(34)17-13-10-14-18-32/h9,11-12,15-16,21-22,26-27H,1,10,13-14,17-20H2,2-8H3/t21-,22-,26-,27-/m1/s1
InChIKeySPBPVVYZXVABPX-IKAXQFJBSA-N
XLogP5.31
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate (CID 10326224) is prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate is C=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)N1C(=O)c2ccccc2OC12CCCCC2.
What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate?
The InChIKey is SPBPVVYZXVABPX-IKAXQFJBSA-N. The full InChI is InChI=1S/C32H46N2O7Si/c1-9-19-39-25(35)20-33-27(26(30(33)38)22(3)41-42(7,8)31(4,5)6)21(2)28(36)34-29(37)23-15-11-12-16-24(23)40-32(34)17-13-10-14-18-32/h9,11-12,15-16,21-22,26-27H,1,10,13-14,17-20H2,2-8H3/t21-,22-,26-,27-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate?
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate has a molecular weight of 598.81 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-(4-oxospiro[1,3-benzoxazine-2,1'-cyclohexane]-3-yl)propan-2-yl]azetidin-1-yl]acetate is sourced from PubChem (CID 10326224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).