(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate

C11H16N3O5S- — CID 166904817

IUPAC(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2c(S(=O)[O-])cnn2C1
InChIInChI=1S/C11H17N3O5S/c1-11(2,3)19-10(15)13-7-5-14-9(18-6-7)8(4-12-14)20(16)17/h4,7H,5-6H2,1-3H3,(H,13,15)(H,16,17)/p-1/t7-/m1/s1
InChIKeyDKCFNTWKXCMHAP-SSDOTTSWSA-M
MW302.33 g/mol
LogP0.41
Rot. Bonds2

About (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate

(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate (PubChem CID 166904817) has the molecular formula C11H16N3O5S- and a molecular weight of 302.33 g/mol. Its IUPAC name is (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate.

Molecular Properties

Compound Name(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
PubChem CID166904817
Molecular FormulaC11H16N3O5S-
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2c(S(=O)[O-])cnn2C1
InChIInChI=1S/C11H17N3O5S/c1-11(2,3)19-10(15)13-7-5-14-9(18-6-7)8(4-12-14)20(16)17/h4,7H,5-6H2,1-3H3,(H,13,15)(H,16,17)/p-1/t7-/m1/s1
InChIKeyDKCFNTWKXCMHAP-SSDOTTSWSA-M
XLogP0.41
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939466
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-bromo-2-pyridinyl)azetidin-3-yl]carbamate
CID 172529779
tert-butyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56604508
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The IUPAC name of (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate (CID 166904817) is (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate.
What is the SMILES notation for (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The canonical SMILES for (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate is CC(C)(C)OC(=O)N[C@H]1COc2c(S(=O)[O-])cnn2C1.
What is the InChIKey of (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The InChIKey is DKCFNTWKXCMHAP-SSDOTTSWSA-M. The full InChI is InChI=1S/C11H17N3O5S/c1-11(2,3)19-10(15)13-7-5-14-9(18-6-7)8(4-12-14)20(16)17/h4,7H,5-6H2,1-3H3,(H,13,15)(H,16,17)/p-1/t7-/m1/s1.
What are the key properties of (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
(6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate has a molecular weight of 302.33 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate is sourced from PubChem (CID 166904817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).