tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate

C13H21NO4 — CID 165464644

IUPACtert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)C1=COCCC1
InChIInChI=1S/C13H21NO4/c1-9(14-12(16)18-13(2,3)4)11(15)10-6-5-7-17-8-10/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyNCAKNORLFQGILY-VIFPVBQESA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 165464644) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID165464644
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)C1=COCCC1
InChIInChI=1S/C13H21NO4/c1-9(14-12(16)18-13(2,3)4)11(15)10-6-5-7-17-8-10/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyNCAKNORLFQGILY-VIFPVBQESA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-pyran-5-yl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 116709884
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2R)-1-(5-methylfuran-3-yl)-1-oxopropan-2-yl]carbamate
CID 165465733
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
1-(3,4-dihydro-2H-pyran-5-yl)-2-methyl-2-(methylamino)propan-1-one
CID 116566550
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468160
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate (CID 165464644) is tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)C1=COCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NCAKNORLFQGILY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(14-12(16)18-13(2,3)4)11(15)10-6-5-7-17-8-10/h8-9H,5-7H2,1-4H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,4-dihydro-2H-pyran-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165464644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).