(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde

C11H18N2O — CID 171439296

IUPAC(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
SMILESCC1=CCN(N2CCC[C@H]2C=O)CC1
InChIInChI=1S/C11H18N2O/c1-10-4-7-12(8-5-10)13-6-2-3-11(13)9-14/h4,9,11H,2-3,5-8H2,1H3/t11-/m0/s1
InChIKeyRASJXNKEFZWHHX-NSHDSACASA-N
MW194.28 g/mol
LogP1.22
Rot. Bonds2

About (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde

(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde (PubChem CID 171439296) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
PubChem CID171439296
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
SMILESCC1=CCN(N2CCC[C@H]2C=O)CC1
InChIInChI=1S/C11H18N2O/c1-10-4-7-12(8-5-10)13-6-2-3-11(13)9-14/h4,9,11H,2-3,5-8H2,1H3/t11-/m0/s1
InChIKeyRASJXNKEFZWHHX-NSHDSACASA-N
XLogP1.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 14729396
CID 14729396
butane;(3Z)-3-ethylidenepyrrolidine-2-carbaldehyde
CID 88478377
(2S)-1-[(E)-hex-3-enyl]pyrrolidine-2-carbaldehyde
CID 88881926
(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
CID 121274865
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
(2S)-1-(4-tritio-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
CID 171439295
1-(3,7,11-Trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde
CID 174437906
1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
CID 174556207
(2R)-1-(2-cyclopropylideneethyl)pyrrolidine-2-carbaldehyde
CID 10702200
1-(4-Methylpent-3-enyl)pyrrolidine-2-carbaldehyde
CID 21598218
(S)-1-(2-Cyclopropylideneethyl)pyrrolidine-2-carbaldehyde
CID 45115948
(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde
CID 45116188

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde (CID 171439296) is (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde is CC1=CCN(N2CCC[C@H]2C=O)CC1.
What is the InChIKey of (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde?
The InChIKey is RASJXNKEFZWHHX-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N2O/c1-10-4-7-12(8-5-10)13-6-2-3-11(13)9-14/h4,9,11H,2-3,5-8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde?
(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde has a molecular weight of 194.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 171439296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).