tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate

C22H30N2O7 — CID 97247198

IUPACtert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
SMILESCOC(=O)C[C@@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-14(13-24)9-19(25)23-16(11-20(26)30-6)15-7-8-17(28-4)18(10-15)29-5/h7-10,16H,11-13H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyOAESVXWOSAQUBG-MRXNPFEDSA-N
MW434.49 g/mol
LogP2.60
Rot. Bonds7

About tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate

tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate (PubChem CID 97247198) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
PubChem CID97247198
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
SMILESCOC(=O)C[C@@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-14(13-24)9-19(25)23-16(11-20(26)30-6)15-7-8-17(28-4)18(10-15)29-5/h7-10,16H,11-13H2,1-6H3,(H,23,25)/t16-/m1/s1
InChIKeyOAESVXWOSAQUBG-MRXNPFEDSA-N
XLogP2.60
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 177249023
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate
CID 26954934
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
methyl (3S)-3-[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 52639900
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 40812712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate (CID 97247198) is tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate is COC(=O)C[C@@H](NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1ccc(OC)c(OC)c1.
What is the InChIKey of tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The InChIKey is OAESVXWOSAQUBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-14(13-24)9-19(25)23-16(11-20(26)30-6)15-7-8-17(28-4)18(10-15)29-5/h7-10,16H,11-13H2,1-6H3,(H,23,25)/t16-/m1/s1.
What are the key properties of tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate is sourced from PubChem (CID 97247198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).