ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate

C20H37N3O6 — CID 25180624

IUPACditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O6/c1-18(2,3)27-15(24)21-13-14-11-10-12-22(16(25)28-19(4,5)6)23(14)17(26)29-20(7,8)9/h14H,10-13H2,1-9H3,(H,21,24)
InChIKeyPEWNKAAESTYVMK-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.06
Rot. Bonds2

About ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate

ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate (PubChem CID 25180624) has the molecular formula C20H37N3O6 and a molecular weight of 415.53 g/mol. Its IUPAC name is ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
PubChem CID25180624
Molecular FormulaC20H37N3O6
Molecular Weight415.53 g/mol
Exact Mass415.27
IUPAC Nameditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O6/c1-18(2,3)27-15(24)21-13-14-11-10-12-22(16(25)28-19(4,5)6)23(14)17(26)29-20(7,8)9/h14H,10-13H2,1-9H3,(H,21,24)
InChIKeyPEWNKAAESTYVMK-UHFFFAOYSA-N
XLogP4.06
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]carbamate
CID 10800963
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[[(2R)-1-cyclohexylpyrrolidin-2-yl]methyl]carbamate
CID 10684329
ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
CID 168880403
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[(1-methylsulfonylpiperidin-2-yl)methyl]carbamate
CID 59478990
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl N-[[(2R)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]methyl]carbamate
CID 96519465

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate (CID 25180624) is ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate is CC(C)(C)OC(=O)NCC1CCCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate?
The InChIKey is PEWNKAAESTYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O6/c1-18(2,3)27-15(24)21-13-14-11-10-12-22(16(25)28-19(4,5)6)23(14)17(26)29-20(7,8)9/h14H,10-13H2,1-9H3,(H,21,24).
What are the key properties of ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate?
ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]diazinane-1,2-dicarboxylate is sourced from PubChem (CID 25180624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).