2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde

C17H30N4O3 — CID 87870525

IUPAC2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde
SMILESCN[C@@H]1CCCN(C(C=O)N2CCC[C@H]2CN2CCOCC2)C1=O
InChIInChI=1S/C17H30N4O3/c1-18-15-5-3-7-21(17(15)23)16(13-22)20-6-2-4-14(20)12-19-8-10-24-11-9-19/h13-16,18H,2-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyZBEDKSRIPQJEMO-QMRHZFGWSA-N
MW338.45 g/mol
LogP-0.48
Rot. Bonds6

About 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde

2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde (PubChem CID 87870525) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde
PubChem CID87870525
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde
SMILESCN[C@@H]1CCCN(C(C=O)N2CCC[C@H]2CN2CCOCC2)C1=O
InChIInChI=1S/C17H30N4O3/c1-18-15-5-3-7-21(17(15)23)16(13-22)20-6-2-4-14(20)12-19-8-10-24-11-9-19/h13-16,18H,2-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyZBEDKSRIPQJEMO-QMRHZFGWSA-N
XLogP-0.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde?
The IUPAC name of 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde (CID 87870525) is 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde is CN[C@@H]1CCCN(C(C=O)N2CCC[C@H]2CN2CCOCC2)C1=O.
What is the InChIKey of 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde?
The InChIKey is ZBEDKSRIPQJEMO-QMRHZFGWSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-18-15-5-3-7-21(17(15)23)16(13-22)20-6-2-4-14(20)12-19-8-10-24-11-9-19/h13-16,18H,2-12H2,1H3/t14-,15+,16?/m0/s1.
What are the key properties of 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde?
2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde has a molecular weight of 338.45 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(methylamino)-2-oxopiperidin-1-yl]-2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 87870525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).