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

C19H31N3O4 — CID 28959653

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C19H31N3O4/c20-18(25)16-5-2-8-21(16)9-7-15-12-22(19(26)13-3-1-4-13)10-6-14(15)11-17(23)24/h13-16H,1-12H2,(H2,20,25)(H,23,24)/t14-,15-,16-/m0/s1
InChIKeyWXAHMXZPFIZPOT-JYJNAYRXSA-N
MW365.47 g/mol
LogP-1.69
Rot. Bonds7

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

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate (PubChem CID 28959653) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate
PubChem CID28959653
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CCC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C19H31N3O4/c20-18(25)16-5-2-8-21(16)9-7-15-12-22(19(26)13-3-1-4-13)10-6-14(15)11-17(23)24/h13-16H,1-12H2,(H2,20,25)(H,23,24)/t14-,15-,16-/m0/s1
InChIKeyWXAHMXZPFIZPOT-JYJNAYRXSA-N
XLogP-1.69
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate
CID 28959649
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
CID 25312551
(3-amino-4-ethylpiperidin-1-yl)-cyclopentylmethanone
CID 165439908
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
(3-amino-4-ethylpiperidin-1-yl)-cyclopropylmethanone
CID 165441018
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclopentylmethanone
CID 165440990
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
(4-amino-3-methylpiperidin-1-yl)-cyclobutylmethanone
CID 79867706
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclohexylmethanone
CID 165440986
cyclobutyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291381
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
CID 28959966
[3-(2-aminoethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63766706

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate (CID 28959653) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate is NC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CCC2)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-(cyclobutanecarbonyl)piperidin-4-yl]acetate?
The InChIKey is WXAHMXZPFIZPOT-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H31N3O4/c20-18(25)16-5-2-8-21(16)9-7-15-12-22(19(26)13-3-1-4-13)10-6-14(15)11-17(23)24/h13-16H,1-12H2,(H2,20,25)(H,23,24)/t14-,15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate has a molecular weight of 365.47 g/mol, XLogP of -1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(cyclobutanecarbonyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).