tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid

C15H20N2O3 — CID 69235919

IUPACtert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1Cc2ccccc2[C@@H]1C(N)=O
InChIInChI=1S/C15H20N2O3/c1-15(2,3)17(14(19)20)11-8-9-6-4-5-7-10(9)12(11)13(16)18/h4-7,11-12H,8H2,1-3H3,(H2,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyQMZRICYNYVWWTH-NEPJUHHUSA-N
MW276.34 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid

tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid (PubChem CID 69235919) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
PubChem CID69235919
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nametert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1Cc2ccccc2[C@@H]1C(N)=O
InChIInChI=1S/C15H20N2O3/c1-15(2,3)17(14(19)20)11-8-9-6-4-5-7-10(9)12(11)13(16)18/h4-7,11-12H,8H2,1-3H3,(H2,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyQMZRICYNYVWWTH-NEPJUHHUSA-N
XLogP1.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 69299043
1-carbamoyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 91536565
CID 173274923
CID 173274923
(1S,2R)-1-N,1-N-dimethyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 10681080
2-N-methyl-2,3-dihydro-1H-indene-1,2-dicarboxamide
CID 68988883
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;butanedioic acid;sulfane
CID 158628530
(1R,2R)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 158123957
[(1S,2S)-6-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-tert-butylcarbamic acid
CID 67281529
(1S,2S)-2-[(dimethylamino)methyl-hydroxyphosphoryl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 7714837

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid (CID 69235919) is tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1Cc2ccccc2[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid?
The InChIKey is QMZRICYNYVWWTH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)17(14(19)20)11-8-9-6-4-5-7-10(9)12(11)13(16)18/h4-7,11-12H,8H2,1-3H3,(H2,16,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid?
tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid has a molecular weight of 276.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-1-carbamoyl-2,3-dihydro-1H-inden-2-yl]carbamic acid is sourced from PubChem (CID 69235919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).