methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate

C23H26N2O6 — CID 97345895

IUPACmethyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)[C@]2(NC(=O)OCc3ccccc3)CCOC2)cc1
InChIInChI=1S/C23H26N2O6/c1-25(14-17-8-10-19(11-9-17)20(26)29-2)21(27)23(12-13-30-16-23)24-22(28)31-15-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,24,28)/t23-/m0/s1
InChIKeyQJCBRPIGKPCFAQ-QHCPKHFHSA-N
MW426.47 g/mol
LogP2.52
Rot. Bonds7

About methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate

methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate (PubChem CID 97345895) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate
PubChem CID97345895
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)[C@]2(NC(=O)OCc3ccccc3)CCOC2)cc1
InChIInChI=1S/C23H26N2O6/c1-25(14-17-8-10-19(11-9-17)20(26)29-2)21(27)23(12-13-30-16-23)24-22(28)31-15-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,24,28)/t23-/m0/s1
InChIKeyQJCBRPIGKPCFAQ-QHCPKHFHSA-N
XLogP2.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[methyl-[3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate
CID 75451248
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
3-[[benzyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64889091
benzyl N-[(3R)-3-[(1-cyclopropylpiperidin-4-yl)carbamoyl]oxolan-3-yl]carbamate
CID 97262042
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
4-amino-N-benzyl-N-methyloxane-4-carboxamide
CID 115293535
methyl 2-[[1-[benzyl(methyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108975598
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate (CID 97345895) is methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)[C@]2(NC(=O)OCc3ccccc3)CCOC2)cc1.
What is the InChIKey of methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate?
The InChIKey is QJCBRPIGKPCFAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-25(14-17-8-10-19(11-9-17)20(26)29-2)21(27)23(12-13-30-16-23)24-22(28)31-15-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H,24,28)/t23-/m0/s1.
What are the key properties of methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate has a molecular weight of 426.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[(3S)-3-(phenylmethoxycarbonylamino)oxolane-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 97345895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).