tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate

C14H23NO4 — CID 178202810

IUPACtert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2=CCOCC2)[C@@H](O)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-11(12(16)9-15)10-4-6-18-7-5-10/h4,11-12,16H,5-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyFXUJGDQXDKWFDX-NEPJUHHUSA-N
MW269.34 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 178202810) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID178202810
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C2=CCOCC2)[C@@H](O)C1
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-11(12(16)9-15)10-4-6-18-7-5-10/h4,11-12,16H,5-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyFXUJGDQXDKWFDX-NEPJUHHUSA-N
XLogP1.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 178202810) is tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C2=CCOCC2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FXUJGDQXDKWFDX-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-8-11(12(16)9-15)10-4-6-18-7-5-10/h4,11-12,16H,5-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 178202810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).