tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate

C20H27NO4 — CID 165464970

IUPACtert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
SMILESC#CCCC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-6-7-13-17(22)18(21-19(23)25-20(3,4)5)15(2)24-14-16-11-9-8-10-12-16/h1,8-12,15,18H,7,13-14H2,2-5H3,(H,21,23)/t15-,18+/m0/s1
InChIKeyVWSGQQHREDTZDY-MAUKXSAKSA-N
MW345.44 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate

tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate (PubChem CID 165464970) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
PubChem CID165464970
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
SMILESC#CCCC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-6-7-13-17(22)18(21-19(23)25-20(3,4)5)15(2)24-14-16-11-9-8-10-12-16/h1,8-12,15,18H,7,13-14H2,2-5H3,(H,21,23)/t15-,18+/m0/s1
InChIKeyVWSGQQHREDTZDY-MAUKXSAKSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
CID 11728933
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
(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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate (CID 165464970) is tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate is C#CCCC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate?
The InChIKey is VWSGQQHREDTZDY-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-7-13-17(22)18(21-19(23)25-20(3,4)5)15(2)24-14-16-11-9-8-10-12-16/h1,8-12,15,18H,7,13-14H2,2-5H3,(H,21,23)/t15-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate?
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate is sourced from PubChem (CID 165464970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).