tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate

C12H21NO4 — CID 18410293

IUPACtert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)C=COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(8-14)6-7-16-12(13,4)5/h6-7,9,14H,8H2,1-5H3
InChIKeySPHRBZAZDBACCM-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate

tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate (PubChem CID 18410293) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
PubChem CID18410293
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)C=COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(8-14)6-7-16-12(13,4)5/h6-7,9,14H,8H2,1-5H3
InChIKeySPHRBZAZDBACCM-UHFFFAOYSA-N
XLogP1.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
tert-butyl (2S,5R)-2,5-bis(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
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tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 70152627
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CID 73125680
tert-Butyl (2R)-2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
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CID 86676230
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate
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CID 89863089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate (CID 18410293) is tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate is CC(C)(C)OC(=O)N1C(CO)C=COC1(C)C.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate?
The InChIKey is SPHRBZAZDBACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(8-14)6-7-16-12(13,4)5/h6-7,9,14H,8H2,1-5H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate?
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate is sourced from PubChem (CID 18410293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).