methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

C16H21NO5 — CID 59461853

IUPACmethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-13-11-6-5-9(14(19)21-4)7-10(11)8-12(13)18/h5-7,12-13,18H,8H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyOYHBBVMFRKWRFC-CHWSQXEVSA-N
MW307.35 g/mol
LogP1.96
Rot. Bonds2

About methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate

methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461853) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461853
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-13-11-6-5-9(14(19)21-4)7-10(11)8-12(13)18/h5-7,12-13,18H,8H2,1-4H3,(H,17,20)/t12-,13-/m1/s1
InChIKeyOYHBBVMFRKWRFC-CHWSQXEVSA-N
XLogP1.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59461853) is methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is OYHBBVMFRKWRFC-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-13-11-6-5-9(14(19)21-4)7-10(11)8-12(13)18/h5-7,12-13,18H,8H2,1-4H3,(H,17,20)/t12-,13-/m1/s1.
What are the key properties of methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).