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

C15H19NO4 — CID 129379453

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyZUMGCXBQQOWLQS-LBPRGKRZSA-N
MW277.32 g/mol
LogP2.90
Rot. Bonds2

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

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 129379453) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID129379453
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyZUMGCXBQQOWLQS-LBPRGKRZSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-[6-[methyl-(1-pyridin-4-ylpiperidin-4-yl)carbamoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 66798861
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
(3R)-3-(3-methylbutanoylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505245
(3R)-3-[(2,6-dimethylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505364
3-[(2-fluoro-2-methylpropyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66827063
2'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-carboxylic acid
CID 122463510
tert-butyl N-[2-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
CID 107237644
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-4-carboxylic acid
CID 125041541
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742
(3R)-3-[(2-chloro-4-methoxybenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505366

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 129379453) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCc2ccc(C(=O)O)cc21.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ZUMGCXBQQOWLQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-12-7-6-9-4-5-10(13(17)18)8-11(9)12/h4-5,8,12H,6-7H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 129379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).