(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride

C18H26ClN3O4 — CID 67810790

IUPAC(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc(O)c(O)c1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H25N3O4.ClH/c22-15-6-5-12(11-16(15)23)7-9-20-17(24)14-4-2-10-21(14)18(25)13-3-1-8-19-13;/h5-6,11,13-14,19,22-23H,1-4,7-10H2,(H,20,24);1H/t13-,14-;/m0./s1
InChIKeyBYHXBLUXSGHTJS-IODNYQNNSA-N
MW383.88 g/mol
LogP0.92
Rot. Bonds5

About (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 67810790) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID67810790
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc(O)c(O)c1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C18H25N3O4.ClH/c22-15-6-5-12(11-16(15)23)7-9-20-17(24)14-4-2-10-21(14)18(25)13-3-1-8-19-13;/h5-6,11,13-14,19,22-23H,1-4,7-10H2,(H,20,24);1H/t13-,14-;/m0./s1
InChIKeyBYHXBLUXSGHTJS-IODNYQNNSA-N
XLogP0.92
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(pyridin-2-ylmethyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 53300637
(2S)-N-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93376645
2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]acetic acid
CID 175732650
N-[2-[[1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 142730485
N-naphthalen-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140698366
(2S)-N-cyclopropyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 93369523
(2R)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132526338
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
(2S)-N-[2-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263955
N-(4-phenylphenyl)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 140698374
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
(2-arsanylcarbonylpyrrolidin-1-yl)-pyrrolidin-2-ylmethanone
CID 173334366

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride (CID 67810790) is (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCc1ccc(O)c(O)c1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is BYHXBLUXSGHTJS-IODNYQNNSA-N. The full InChI is InChI=1S/C18H25N3O4.ClH/c22-15-6-5-12(11-16(15)23)7-9-20-17(24)14-4-2-10-21(14)18(25)13-3-1-8-19-13;/h5-6,11,13-14,19,22-23H,1-4,7-10H2,(H,20,24);1H/t13-,14-;/m0./s1.
What are the key properties of (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 67810790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).