2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate

C20H27ClN4O4 — CID 28959673

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C20H27ClN4O4/c21-17-10-14(3-6-23-17)20(29)25-9-4-13(11-18(26)27)15(12-25)5-8-24-7-1-2-16(24)19(22)28/h3,6,10,13,15-16H,1-2,4-5,7-9,11-12H2,(H2,22,28)(H,26,27)/t13-,15-,16-/m0/s1
InChIKeyTUZIWULMNIFUFR-BPUTZDHNSA-N
MW422.91 g/mol
LogP-1.12
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate (PubChem CID 28959673) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
PubChem CID28959673
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C20H27ClN4O4/c21-17-10-14(3-6-23-17)20(29)25-9-4-13(11-18(26)27)15(12-25)5-8-24-7-1-2-16(24)19(22)28/h3,6,10,13,15-16H,1-2,4-5,7-9,11-12H2,(H2,22,28)(H,26,27)/t13-,15-,16-/m0/s1
InChIKeyTUZIWULMNIFUFR-BPUTZDHNSA-N
XLogP-1.12
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 25312874
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
CID 163072541
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
CID 162812191
(2-chloro-4-pyridinyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103857585
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993
(2-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
[1-(3,4-dichlorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 118779062
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate (CID 28959673) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate is NC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
The InChIKey is TUZIWULMNIFUFR-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c21-17-10-14(3-6-23-17)20(29)25-9-4-13(11-18(26)27)15(12-25)5-8-24-7-1-2-16(24)19(22)28/h3,6,10,13,15-16H,1-2,4-5,7-9,11-12H2,(H2,22,28)(H,26,27)/t13-,15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate has a molecular weight of 422.91 g/mol, XLogP of -1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).