tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C34H46N2O7 — CID 158472890

IUPACtert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCCC(=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/C18H25NO3.C16H21NO4/c1-6-16(20)13-7-8-14-12(11(13)2)9-10-15(14)19-17(21)22-18(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/h7-8,15H,6,9-10H2,1-5H3,(H,19,21);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t15-;13-/m00/s1
InChIKeyHGOJHGATKRQNBM-APOBRLNMSA-N
MW594.75 g/mol
LogP7.30
Rot. Bonds5

About tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 158472890) has the molecular formula C34H46N2O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID158472890
Molecular FormulaC34H46N2O7
Molecular Weight594.75 g/mol
Exact Mass594.33
IUPAC Nametert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCCC(=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/C18H25NO3.C16H21NO4/c1-6-16(20)13-7-8-14-12(11(13)2)9-10-15(14)19-17(21)22-18(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/h7-8,15H,6,9-10H2,1-5H3,(H,19,21);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t15-;13-/m00/s1
InChIKeyHGOJHGATKRQNBM-APOBRLNMSA-N
XLogP7.30
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 158472890) is tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is CCC(=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 tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HGOJHGATKRQNBM-APOBRLNMSA-N. The full InChI is InChI=1S/C18H25NO3.C16H21NO4/c1-6-16(20)13-7-8-14-12(11(13)2)9-10-15(14)19-17(21)22-18(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/h7-8,15H,6,9-10H2,1-5H3,(H,19,21);5-6,13H,7-8H2,1-4H3,(H,17,20)(H,18,19)/t15-;13-/m00/s1.
What are the key properties of tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 594.75 g/mol, XLogP of 7.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-4-methyl-5-propanoyl-2,3-dihydro-1H-inden-1-yl]carbamate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 158472890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).