(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C16H21NO4 — CID 59461501

IUPAC(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyHLXYLHQWDMKWTL-ZDUSSCGKSA-N
MW291.35 g/mol
LogP3.21
Rot. Bonds2

About (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461501) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461501
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO4/c1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyHLXYLHQWDMKWTL-ZDUSSCGKSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461501) is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HLXYLHQWDMKWTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).