benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate

C19H29NO4 — CID 162117321

IUPACbenzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)=O.c1ccccc1
InChIInChI=1S/C13H23NO4.C6H6/c1-6-10(11(16)8-7-9(2)15)14-12(17)18-13(3,4)5;1-2-4-6-5-3-1/h10H,6-8H2,1-5H3,(H,14,17);1-6H/t10-;/m0./s1
InChIKeyZGYBYGBWOMANHD-PPHPATTJSA-N
MW335.44 g/mol
LogP3.91
Rot. Bonds6

About benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate

benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate (PubChem CID 162117321) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate.

Molecular Properties

Compound Namebenzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
PubChem CID162117321
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namebenzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)=O.c1ccccc1
InChIInChI=1S/C13H23NO4.C6H6/c1-6-10(11(16)8-7-9(2)15)14-12(17)18-13(3,4)5;1-2-4-6-5-3-1/h10H,6-8H2,1-5H3,(H,14,17);1-6H/t10-;/m0./s1
InChIKeyZGYBYGBWOMANHD-PPHPATTJSA-N
XLogP3.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
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tert-butyl N-(9-methyl-2,6-dioxodecan-5-yl)carbamate
CID 167647980
CID 162513184
CID 162513184
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174709718
tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
CID 177029791
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate?
The IUPAC name of benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate (CID 162117321) is benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate.
What is the SMILES notation for benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate?
The canonical SMILES for benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)CCC(C)=O.c1ccccc1.
What is the InChIKey of benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate?
The InChIKey is ZGYBYGBWOMANHD-PPHPATTJSA-N. The full InChI is InChI=1S/C13H23NO4.C6H6/c1-6-10(11(16)8-7-9(2)15)14-12(17)18-13(3,4)5;1-2-4-6-5-3-1/h10H,6-8H2,1-5H3,(H,14,17);1-6H/t10-;/m0./s1.
What are the key properties of benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate?
benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate has a molecular weight of 335.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate is sourced from PubChem (CID 162117321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).