cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate

C32H41ClN4O6 — CID 91222548

IUPACcyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CN(C(=O)C2CC2)c2ccccc2)C1.COC(=O)N1CC(CNc2ccccc2)C1.O=C(Cl)C1CC1
InChIInChI=1S/C16H20N2O3.C12H16N2O2.C4H5ClO/c1-21-16(20)17-9-12(10-17)11-18(15(19)13-7-8-13)14-5-3-2-4-6-14;1-16-12(15)14-8-10(9-14)7-13-11-5-3-2-4-6-11;5-4(6)3-1-2-3/h2-6,12-13H,7-11H2,1H3;2-6,10,13H,7-9H2,1H3;3H,1-2H2
InChIKeyAVCLWLYRRDMJBV-UHFFFAOYSA-N
MW613.16 g/mol
LogP5.09
Rot. Bonds8

About cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate

cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate (PubChem CID 91222548) has the molecular formula C32H41ClN4O6 and a molecular weight of 613.16 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate
PubChem CID91222548
Molecular FormulaC32H41ClN4O6
Molecular Weight613.16 g/mol
Exact Mass612.27
IUPAC Namecyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CN(C(=O)C2CC2)c2ccccc2)C1.COC(=O)N1CC(CNc2ccccc2)C1.O=C(Cl)C1CC1
InChIInChI=1S/C16H20N2O3.C12H16N2O2.C4H5ClO/c1-21-16(20)17-9-12(10-17)11-18(15(19)13-7-8-13)14-5-3-2-4-6-14;1-16-12(15)14-8-10(9-14)7-13-11-5-3-2-4-6-11;5-4(6)3-1-2-3/h2-6,12-13H,7-11H2,1H3;2-6,10,13H,7-9H2,1H3;3H,1-2H2
InChIKeyAVCLWLYRRDMJBV-UHFFFAOYSA-N
XLogP5.09
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
CID 161345821
3-(anilinomethyl)cyclopentane-1-carboxylic acid
CID 105474187
3-amino-N-(cyclobutylmethyl)-N-phenylcyclopentane-1-carboxamide
CID 119807478
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride
CID 90979805
N-[[4-(anilinomethyl)cyclohexyl]methyl]aniline;ethane;methanol
CID 143136691
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
4-[ethyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784653
tert-butyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]-4-methylpiperazine-1-carboxylate;N-[[1-methyl-4-(2-phenylethyl)piperazin-2-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 160712142
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
2-(4-methoxy-N-(1-methoxycarbonylpiperidine-4-carbonyl)anilino)acetic acid
CID 20871784

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate?
The IUPAC name of cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate (CID 91222548) is cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate?
The canonical SMILES for cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate is COC(=O)N1CC(CN(C(=O)C2CC2)c2ccccc2)C1.COC(=O)N1CC(CNc2ccccc2)C1.O=C(Cl)C1CC1.
What is the InChIKey of cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate?
The InChIKey is AVCLWLYRRDMJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.C12H16N2O2.C4H5ClO/c1-21-16(20)17-9-12(10-17)11-18(15(19)13-7-8-13)14-5-3-2-4-6-14;1-16-12(15)14-8-10(9-14)7-13-11-5-3-2-4-6-11;5-4(6)3-1-2-3/h2-6,12-13H,7-11H2,1H3;2-6,10,13H,7-9H2,1H3;3H,1-2H2.
What are the key properties of cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate?
cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate has a molecular weight of 613.16 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 91222548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).