4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate

C25H35NO6 — CID 58351860

IUPAC4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
SMILESCOC(=O)/C(=C/C1CCC(CNC(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO6/c1-25(2,3)32-24(29)26-16-19-12-10-18(11-13-19)14-21(23(28)30-4)15-22(27)31-17-20-8-6-5-7-9-20/h5-9,14,18-19H,10-13,15-17H2,1-4H3,(H,26,29)/b21-14+
InChIKeyZVUGQLRRZRWFIA-KGENOOAVSA-N
MW445.56 g/mol
LogP4.55
Rot. Bonds8

About 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate

4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate (PubChem CID 58351860) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
PubChem CID58351860
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
SMILESCOC(=O)/C(=C/C1CCC(CNC(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO6/c1-25(2,3)32-24(29)26-16-19-12-10-18(11-13-19)14-21(23(28)30-4)15-22(27)31-17-20-8-6-5-7-9-20/h5-9,14,18-19H,10-13,15-17H2,1-4H3,(H,26,29)/b21-14+
InChIKeyZVUGQLRRZRWFIA-KGENOOAVSA-N
XLogP4.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate with MolForge

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Related Compounds

4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate (CID 58351860) is 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate is COC(=O)/C(=C/C1CCC(CNC(=O)OC(C)(C)C)CC1)CC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate?
The InChIKey is ZVUGQLRRZRWFIA-KGENOOAVSA-N. The full InChI is InChI=1S/C25H35NO6/c1-25(2,3)32-24(29)26-16-19-12-10-18(11-13-19)14-21(23(28)30-4)15-22(27)31-17-20-8-6-5-7-9-20/h5-9,14,18-19H,10-13,15-17H2,1-4H3,(H,26,29)/b21-14+.
What are the key properties of 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate?
4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate has a molecular weight of 445.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate is sourced from PubChem (CID 58351860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).