tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

C16H23N3O3 — CID 58504340

IUPACtert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)13-9-19(10-13)8-11-4-6-12(7-5-11)14(17)18-21/h4-7,13,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyRJCHYTPTNVLXTO-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.55
Rot. Bonds4

About tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 58504340) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID58504340
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)13-9-19(10-13)8-11-4-6-12(7-5-11)14(17)18-21/h4-7,13,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyRJCHYTPTNVLXTO-UHFFFAOYSA-N
XLogP1.55
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 86659946
[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl 1-methylazetidine-3-carboxylate
CID 87106404
tert-butyl 1-[[4-[(Z)-N'-[1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethenoxy]carbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 89307286
4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
N'-hydroxy-4-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102958373
N'-hydroxy-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 43372970
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
N'-hydroxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 76986935
tert-butyl 1-[(5-bromo-2-chlorophenyl)methyl]azetidine-3-carboxylate
CID 58374422
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate (CID 58504340) is tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is RJCHYTPTNVLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)13-9-19(10-13)8-11-4-6-12(7-5-11)14(17)18-21/h4-7,13,21H,8-10H2,1-3H3,(H2,17,18).
What are the key properties of tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate?
tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58504340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).