1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate

C15H21NO4 — CID 123227831

IUPAC1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
SMILESCC1OC(=O)C1NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21NO4/c1-8-12(13(17)19-8)16-14(18)20-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-12H,2-7H2,1H3,(H,16,18)
InChIKeyCOLKEDIOXJPRRE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds2

About 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate

1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate (PubChem CID 123227831) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate.

Molecular Properties

Compound Name1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
PubChem CID123227831
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
SMILESCC1OC(=O)C1NC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21NO4/c1-8-12(13(17)19-8)16-14(18)20-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-12H,2-7H2,1H3,(H,16,18)
InChIKeyCOLKEDIOXJPRRE-UHFFFAOYSA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopentyl) N-(2-methyl-4-oxooxetan-3-yl)carbamate
CID 123318865
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179
octyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
CID 123509341
2-(4-methylphenyl)ethyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 86699910
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl N-(4-aminophenyl)carbamate
CID 89196644
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-adamantyl N-[(1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 67675100
(3S,4R,6R)-4,6-dihydroxy-3,7-dimethyloxepan-2-one
CID 91061020
1-adamantyl amino carbonate
CID 69008372

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate?
The IUPAC name of 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate (CID 123227831) is 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate.
What is the SMILES notation for 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate?
The canonical SMILES for 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate is CC1OC(=O)C1NC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate?
The InChIKey is COLKEDIOXJPRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8-12(13(17)19-8)16-14(18)20-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-12H,2-7H2,1H3,(H,16,18).
What are the key properties of 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate?
1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl N-(2-methyl-4-oxooxetan-3-yl)carbamate is sourced from PubChem (CID 123227831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).