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

C18H29N3O4 — CID 28959649

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C18H29N3O4/c19-17(24)15-2-1-7-20(15)8-6-14-11-21(18(25)12-3-4-12)9-5-13(14)10-16(22)23/h12-15H,1-11H2,(H2,19,24)(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyHCRLJMAUWNJTSH-KKUMJFAQSA-N
MW351.45 g/mol
LogP-2.08
Rot. Bonds7

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

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate (PubChem CID 28959649) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate
PubChem CID28959649
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C18H29N3O4/c19-17(24)15-2-1-7-20(15)8-6-14-11-21(18(25)12-3-4-12)9-5-13(14)10-16(22)23/h12-15H,1-11H2,(H2,19,24)(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyHCRLJMAUWNJTSH-KKUMJFAQSA-N
XLogP-2.08
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclobutanecarbonyl)piperidin-4-yl]acetate
CID 28959653
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
CID 25312551
(3-amino-4-ethylpiperidin-1-yl)-cyclopropylmethanone
CID 165441018
(3-amino-4-ethylpiperidin-1-yl)-cyclopentylmethanone
CID 165439908
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
CID 28959966
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclopentylmethanone
CID 165440990
1-(1-propanoylpiperidine-4-carbonyl)piperidine-3-carboxamide
CID 131937805
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclohexylmethanone
CID 165440986
(4-amino-3-methylpiperidin-1-yl)-cyclobutylmethanone
CID 79867706
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
(4-amino-3-methylpiperidin-1-yl)-cycloheptylmethanone
CID 79868589

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate (CID 28959649) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate is NC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)C2CC2)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-(cyclopropanecarbonyl)piperidin-4-yl]acetate?
The InChIKey is HCRLJMAUWNJTSH-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H29N3O4/c19-17(24)15-2-1-7-20(15)8-6-14-11-21(18(25)12-3-4-12)9-5-13(14)10-16(22)23/h12-15H,1-11H2,(H2,19,24)(H,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(cyclopropanecarbonyl)piperidin-4-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of -2.08, 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-(cyclopropanecarbonyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).