carbamoyl 1-benzhydrylazetidine-3-carboxylate

C18H18N2O3 — CID 91408573

IUPACcarbamoyl 1-benzhydrylazetidine-3-carboxylate
SMILESNC(=O)OC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H18N2O3/c19-18(22)23-17(21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,22)
InChIKeyKCEZJYMBMLIJTC-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.33
Rot. Bonds4

About carbamoyl 1-benzhydrylazetidine-3-carboxylate

carbamoyl 1-benzhydrylazetidine-3-carboxylate (PubChem CID 91408573) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is carbamoyl 1-benzhydrylazetidine-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1-benzhydrylazetidine-3-carboxylate
PubChem CID91408573
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namecarbamoyl 1-benzhydrylazetidine-3-carboxylate
SMILESNC(=O)OC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H18N2O3/c19-18(22)23-17(21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,22)
InChIKeyKCEZJYMBMLIJTC-UHFFFAOYSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
1-benzhydryl-N'-hydroxyazetidine-3-carboximidamide
CID 21305029
1-benzhydrylazetidine-3-carboximidamide
CID 142148150
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139
1-benzhydryl-N-methoxy-N-methylazetidine-3-carboxamide
CID 22506711
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
CID 163486748
4-[(3-aminoazetidin-1-yl)-phenylmethyl]phenol
CID 65244438
(1-benzhydrylazetidin-3-yl)-cyclopropylcarbamic acid
CID 69107586
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
CID 173184371
[4-benzhydryl-1-(3,3-diphenylpropanoyl)piperazin-2-yl] carbamate
CID 69379801

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-benzhydrylazetidine-3-carboxylate?
The IUPAC name of carbamoyl 1-benzhydrylazetidine-3-carboxylate (CID 91408573) is carbamoyl 1-benzhydrylazetidine-3-carboxylate.
What is the SMILES notation for carbamoyl 1-benzhydrylazetidine-3-carboxylate?
The canonical SMILES for carbamoyl 1-benzhydrylazetidine-3-carboxylate is NC(=O)OC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of carbamoyl 1-benzhydrylazetidine-3-carboxylate?
The InChIKey is KCEZJYMBMLIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-18(22)23-17(21)15-11-20(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,22).
What are the key properties of carbamoyl 1-benzhydrylazetidine-3-carboxylate?
carbamoyl 1-benzhydrylazetidine-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-benzhydrylazetidine-3-carboxylate is sourced from PubChem (CID 91408573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).