tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate

C13H21NO4 — CID 20501491

IUPACtert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC1=CCCOC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-11(8-15)7-10-5-4-6-17-9-10/h5,8,11H,4,6-7,9H2,1-3H3,(H,14,16)
InChIKeyHMIKBXLJBGHZIS-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.82
Rot. Bonds4

About tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 20501491) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate
PubChem CID20501491
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CC1=CCCOC1
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-11(8-15)7-10-5-4-6-17-9-10/h5,8,11H,4,6-7,9H2,1-3H3,(H,14,16)
InChIKeyHMIKBXLJBGHZIS-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
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tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate (CID 20501491) is tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CC1=CCCOC1.
What is the InChIKey of tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate?
The InChIKey is HMIKBXLJBGHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-11(8-15)7-10-5-4-6-17-9-10/h5,8,11H,4,6-7,9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 255.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20501491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).