2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate

C21H34N2O4 — CID 58254753

IUPAC2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCN(CC1CN(C(=O)OC2C3CC4CC(C3)CC2C4)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-19(24)22(4)10-15-11-23(12-15)20(25)26-18-16-6-13-5-14(8-16)9-17(18)7-13/h13-18H,5-12H2,1-4H3
InChIKeyDVWVXLSMESZURG-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.75
Rot. Bonds3

About 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate

2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 58254753) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
PubChem CID58254753
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate
SMILESCN(CC1CN(C(=O)OC2C3CC4CC(C3)CC2C4)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-19(24)22(4)10-15-11-23(12-15)20(25)26-18-16-6-13-5-14(8-16)9-17(18)7-13/h13-18H,5-12H2,1-4H3
InChIKeyDVWVXLSMESZURG-UHFFFAOYSA-N
XLogP3.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate (CID 58254753) is 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate is CN(CC1CN(C(=O)OC2C3CC4CC(C3)CC2C4)C1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is DVWVXLSMESZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-21(2,3)27-19(24)22(4)10-15-11-23(12-15)20(25)26-18-16-6-13-5-14(8-16)9-17(18)7-13/h13-18H,5-12H2,1-4H3.
What are the key properties of 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate?
2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 58254753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).