1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine

C22H33N3O5Pt — CID 76685184

IUPAC1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine
SMILESCC(C)N[C@@H]1CCCC[C@H]1N.COc1cccc(CN2CC(C(=O)[O-])(C(=O)[O-])C2)c1.[Pt+2]
InChIInChI=1S/C13H15NO5.C9H20N2.Pt/c1-19-10-4-2-3-9(5-10)6-14-7-13(8-14,11(15)16)12(17)18;1-7(2)11-9-6-4-3-5-8(9)10;/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18);7-9,11H,3-6,10H2,1-2H3;/q;;+2/p-2/t;8-,9-;/m.1./s1
InChIKeyBNFONTLGYIDEGR-IJKLMLNUSA-L
MW614.60 g/mol
LogP-0.75
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine

1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine (PubChem CID 76685184) has the molecular formula C22H33N3O5Pt and a molecular weight of 614.60 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine
PubChem CID76685184
Molecular FormulaC22H33N3O5Pt
Molecular Weight614.60 g/mol
Exact Mass614.21
IUPAC Name1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine
SMILESCC(C)N[C@@H]1CCCC[C@H]1N.COc1cccc(CN2CC(C(=O)[O-])(C(=O)[O-])C2)c1.[Pt+2]
InChIInChI=1S/C13H15NO5.C9H20N2.Pt/c1-19-10-4-2-3-9(5-10)6-14-7-13(8-14,11(15)16)12(17)18;1-7(2)11-9-6-4-3-5-8(9)10;/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18);7-9,11H,3-6,10H2,1-2H3;/q;;+2/p-2/t;8-,9-;/m.1./s1
InChIKeyBNFONTLGYIDEGR-IJKLMLNUSA-L
XLogP-0.75
TPSA130.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(hydroxymethyl)cyclohexyl]-2-(3-methoxyphenyl)acetamide
CID 103798501
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
N-[2-(aminomethyl)cyclohexyl]-2-[(3-methoxyphenyl)methoxy]propanamide;hydrochloride
CID 119610739
2-N-[(3-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420564
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
(3-methoxyphenyl)methyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216143

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine (CID 76685184) is 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine is CC(C)N[C@@H]1CCCC[C@H]1N.COc1cccc(CN2CC(C(=O)[O-])(C(=O)[O-])C2)c1.[Pt+2].
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine?
The InChIKey is BNFONTLGYIDEGR-IJKLMLNUSA-L. The full InChI is InChI=1S/C13H15NO5.C9H20N2.Pt/c1-19-10-4-2-3-9(5-10)6-14-7-13(8-14,11(15)16)12(17)18;1-7(2)11-9-6-4-3-5-8(9)10;/h2-5H,6-8H2,1H3,(H,15,16)(H,17,18);7-9,11H,3-6,10H2,1-2H3;/q;;+2/p-2/t;8-,9-;/m.1./s1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine?
1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine has a molecular weight of 614.60 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]azetidine-3,3-dicarboxylate;platinum(2+);trans-(1R,2R)-2-N-propan-2-ylcyclohexane-1,2-diamine is sourced from PubChem (CID 76685184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).