1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate

C28H39Cl3N2O7 — CID 10258353

IUPAC1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H39Cl3N2O7/c1-5-6-8-14-21(17-23(34)39-19-28(29,30)31)24(35)33-22(25(36)40-27(2,3)4)15-11-16-32(33)26(37)38-18-20-12-9-7-10-13-20/h7,9-10,12-13,21-22H,5-6,8,11,14-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyNNNXBLJDFQZQAY-VXKWHMMOSA-N
MW621.99 g/mol
LogP6.37
Rot. Bonds11

About 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate (PubChem CID 10258353) has the molecular formula C28H39Cl3N2O7 and a molecular weight of 621.99 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
PubChem CID10258353
Molecular FormulaC28H39Cl3N2O7
Molecular Weight621.99 g/mol
Exact Mass620.18
IUPAC Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H39Cl3N2O7/c1-5-6-8-14-21(17-23(34)39-19-28(29,30)31)24(35)33-22(25(36)40-27(2,3)4)15-11-16-32(33)26(37)38-18-20-12-9-7-10-13-20/h7,9-10,12-13,21-22H,5-6,8,11,14-19H2,1-4H3/t21-,22-/m0/s1
InChIKeyNNNXBLJDFQZQAY-VXKWHMMOSA-N
XLogP6.37
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.99
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
CID 10746669
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
tert-butyl (2S)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]pyrrolidine-2-carboxylate
CID 10766846
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
CID 54340179
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate (CID 10258353) is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate is CCCCC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The InChIKey is NNNXBLJDFQZQAY-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H39Cl3N2O7/c1-5-6-8-14-21(17-23(34)39-19-28(29,30)31)24(35)33-22(25(36)40-27(2,3)4)15-11-16-32(33)26(37)38-18-20-12-9-7-10-13-20/h7,9-10,12-13,21-22H,5-6,8,11,14-19H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate has a molecular weight of 621.99 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate is sourced from PubChem (CID 10258353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).