1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate

C22H30N2O5 — CID 160552493

IUPAC1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
SMILESCC(C)(C)OC(=O)CCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)13-9-5-8-12-18(19(25)15-24-23)14-21(27)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,15,18H,5,8-9,12-14,16H2,1-3H3/t18-/m1/s1
InChIKeyXMRCNNYSFSRRER-GOSISDBHSA-N
MW402.49 g/mol
LogP3.90
Rot. Bonds12

About 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate

1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate (PubChem CID 160552493) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate.

Molecular Properties

Compound Name1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
PubChem CID160552493
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate
SMILESCC(C)(C)OC(=O)CCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)13-9-5-8-12-18(19(25)15-24-23)14-21(27)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,15,18H,5,8-9,12-14,16H2,1-3H3/t18-/m1/s1
InChIKeyXMRCNNYSFSRRER-GOSISDBHSA-N
XLogP3.90
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate?
The IUPAC name of 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate (CID 160552493) is 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate.
What is the SMILES notation for 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate?
The canonical SMILES for 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate is CC(C)(C)OC(=O)CCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-].
What is the InChIKey of 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate?
The InChIKey is XMRCNNYSFSRRER-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-22(2,3)29-20(26)13-9-5-8-12-18(19(25)15-24-23)14-21(27)28-16-17-10-6-4-7-11-17/h4,6-7,10-11,15,18H,5,8-9,12-14,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate?
1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate has a molecular weight of 402.49 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 9-O-tert-butyl (3R)-3-(2-diazoacetyl)nonanedioate is sourced from PubChem (CID 160552493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).