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

C25H37NO6 — CID 58351846

IUPAC4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OCc1ccccc1)CC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H37NO6/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/h5-9,18-19,21H,10-17H2,1-4H3,(H,26,29)/t18?,19?,21-/m1/s1
InChIKeyQNTSSRCOLFKLOM-GZNCHQMQSA-N
MW447.57 g/mol
LogP4.63
Rot. Bonds9

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

4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate (PubChem CID 58351846) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
PubChem CID58351846
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OCc1ccccc1)CC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H37NO6/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/h5-9,18-19,21H,10-17H2,1-4H3,(H,26,29)/t18?,19?,21-/m1/s1
InChIKeyQNTSSRCOLFKLOM-GZNCHQMQSA-N
XLogP4.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl (3R)-3-formyl-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]butanoate
CID 58351873
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
4-O-benzyl 1-O-methyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylidene]butanedioate
CID 58351860
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
CID 10722467
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340
tert-butyl N-[[4-(1,7-diphenylheptan-4-ylcarbamoyl)cyclohexyl]methyl]carbamate
CID 59898570
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate (CID 58351846) is 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate is COC(=O)[C@@H](CC(=O)OCc1ccccc1)CC1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate?
The InChIKey is QNTSSRCOLFKLOM-GZNCHQMQSA-N. The full InChI is InChI=1S/C25H37NO6/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/h5-9,18-19,21H,10-17H2,1-4H3,(H,26,29)/t18?,19?,21-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate?
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate has a molecular weight of 447.57 g/mol, XLogP of 4.63, 9 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 (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate is sourced from PubChem (CID 58351846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).