tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate

C20H31NO4 — CID 165468060

IUPACtert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H31NO4/c1-14(24-13-15-11-9-8-10-12-15)16(17(22)19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23)
InChIKeyPTAAQXJEJOSQNA-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate

tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate (PubChem CID 165468060) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
PubChem CID165468060
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H31NO4/c1-14(24-13-15-11-9-8-10-12-15)16(17(22)19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23)
InChIKeyPTAAQXJEJOSQNA-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
CID 11728933
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate (CID 165468060) is tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate is CC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate?
The InChIKey is PTAAQXJEJOSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(24-13-15-11-9-8-10-12-15)16(17(22)19(2,3)4)21-18(23)25-20(5,6)7/h8-12,14,16H,13H2,1-7H3,(H,21,23).
What are the key properties of tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate?
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate has a molecular weight of 349.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate is sourced from PubChem (CID 165468060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).