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

C35H46N2O8 — CID 160801147

IUPAC(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4.C16H21NO4/c1-6-11-23-17(21)14-7-8-15-13(12(14)2)9-10-16(15)20-18(22)24-19(3,4)5;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h6-8,16H,1,9-11H2,2-5H3,(H,20,22);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t16-;13-/m00/s1
InChIKeySDBWXRRYDVRLKC-HQUXEWOTSA-N
MW622.76 g/mol
LogP7.06
Rot. Bonds6

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

(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 160801147) has the molecular formula C35H46N2O8 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID160801147
Molecular FormulaC35H46N2O8
Molecular Weight622.76 g/mol
Exact Mass622.33
IUPAC Name(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO4.C16H21NO4/c1-6-11-23-17(21)14-7-8-15-13(12(14)2)9-10-16(15)20-18(22)24-19(3,4)5;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h6-8,16H,1,9-11H2,2-5H3,(H,20,22);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t16-;13-/m00/s1
InChIKeySDBWXRRYDVRLKC-HQUXEWOTSA-N
XLogP7.06
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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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;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate (CID 160801147) is (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)OC(C)(C)C.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;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is SDBWXRRYDVRLKC-HQUXEWOTSA-N. The full InChI is InChI=1S/C19H25NO4.C16H21NO4/c1-6-11-23-17(21)14-7-8-15-13(12(14)2)9-10-16(15)20-18(22)24-19(3,4)5;1-9-10-7-8-13(17-15(20)21-16(2,3)4)12(10)6-5-11(9)14(18)19/h6-8,16H,1,9-11H2,2-5H3,(H,20,22);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t16-;13-/m00/s1.
What are the key properties of (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate?
(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 622.76 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;prop-2-enyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 160801147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).