(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride

C17H21ClN2O2 — CID 86648924

IUPAC(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-2-10-21-15-11-12-6-3-4-7-13(12)16(15)19-17(20)14-8-5-9-18-14;/h1,3-4,6-7,14-16,18H,5,8-11H2,(H,19,20);1H/t14-,15+,16-;/m0./s1
InChIKeyQTUXAIAQAGRESO-CLUYDPBTSA-N
MW320.82 g/mol
LogP1.59
Rot. Bonds4

About (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 86648924) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID86648924
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-2-10-21-15-11-12-6-3-4-7-13(12)16(15)19-17(20)14-8-5-9-18-14;/h1,3-4,6-7,14-16,18H,5,8-11H2,(H,19,20);1H/t14-,15+,16-;/m0./s1
InChIKeyQTUXAIAQAGRESO-CLUYDPBTSA-N
XLogP1.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[(1S,2S)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 87571518
(2R)-N-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide
CID 114007941
N-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 42885854
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59415524
(2R)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119688067
4-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]piperidine-2-carboxamide
CID 107222269
N-(2,3-dihydro-1-benzothiophen-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119323965
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 141153564
(2S)-N-(3,4-dihydro-2H-chromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119685148
(2S)-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 66855012
N-(2-hydroxycyclohexyl)pyrrolidine-2-carboxamide;hydrochloride
CID 110911866
N-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 119342635

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 86648924) is (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride is C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QTUXAIAQAGRESO-CLUYDPBTSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-2-10-21-15-11-12-6-3-4-7-13(12)16(15)19-17(20)14-8-5-9-18-14;/h1,3-4,6-7,14-16,18H,5,8-11H2,(H,19,20);1H/t14-,15+,16-;/m0./s1.
What are the key properties of (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 86648924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).