butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C16H19NO4 — CID 44611628

IUPACbutanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C12H13N.C4H6O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyMGKZZAMATYBIIL-UTONKHPSSA-N
MW289.33 g/mol
LogP1.83
Rot. Bonds5

About butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 44611628) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Namebutanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID44611628
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebutanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C12H13N.C4H6O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1
InChIKeyMGKZZAMATYBIIL-UTONKHPSSA-N
XLogP1.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine with MolForge

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Related Compounds

(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
CID 160805399
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 44611628) is butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@@H]1CCc2ccccc21.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is MGKZZAMATYBIIL-UTONKHPSSA-N. The full InChI is InChI=1S/C12H13N.C4H6O4/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;5-3(6)1-2-4(7)8/h1,3-6,12-13H,7-9H2;1-2H2,(H,5,6)(H,7,8)/t12-;/m1./s1.
What are the key properties of butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 289.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 44611628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).