methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate

C20H29NO5 — CID 59355886

IUPACmethyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate
SMILESCOCCC(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16-12-13-8-6-7-9-14(13)17(16)15(10-11-24-4)18(22)25-5/h6-9,15-17H,10-12H2,1-5H3,(H,21,23)/t15?,16-,17+/m1/s1
InChIKeyDLCPBJRECMDPNI-FGJGXXMFSA-N
MW363.45 g/mol
LogP3.05
Rot. Bonds6

About methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate

methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate (PubChem CID 59355886) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate
PubChem CID59355886
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate
SMILESCOCCC(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16-12-13-8-6-7-9-14(13)17(16)15(10-11-24-4)18(22)25-5/h6-9,15-17H,10-12H2,1-5H3,(H,21,23)/t15?,16-,17+/m1/s1
InChIKeyDLCPBJRECMDPNI-FGJGXXMFSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate?
The IUPAC name of methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate (CID 59355886) is methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate.
What is the SMILES notation for methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate?
The canonical SMILES for methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate is COCCC(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate?
The InChIKey is DLCPBJRECMDPNI-FGJGXXMFSA-N. The full InChI is InChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16-12-13-8-6-7-9-14(13)17(16)15(10-11-24-4)18(22)25-5/h6-9,15-17H,10-12H2,1-5H3,(H,21,23)/t15?,16-,17+/m1/s1.
What are the key properties of methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate?
methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate has a molecular weight of 363.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]butanoate is sourced from PubChem (CID 59355886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).