N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid

C16H27N3O5 — CID 154908959

IUPACN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid
SMILESCCN1C[C@H](Nc2cc(C)nc(C)c2)[C@@H](OC)C1.O=CO.O=CO
InChIInChI=1S/C14H23N3O.2CH2O2/c1-5-17-8-13(14(9-17)18-4)16-12-6-10(2)15-11(3)7-12;2*2-1-3/h6-7,13-14H,5,8-9H2,1-4H3,(H,15,16);2*1H,(H,2,3)/t13-,14-;;/m0../s1
InChIKeyRCYPGXSFYASISI-AXEKQOJOSA-N
MW341.41 g/mol
LogP1.23
Rot. Bonds4

About N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid

N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid (PubChem CID 154908959) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid
PubChem CID154908959
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid
SMILESCCN1C[C@H](Nc2cc(C)nc(C)c2)[C@@H](OC)C1.O=CO.O=CO
InChIInChI=1S/C14H23N3O.2CH2O2/c1-5-17-8-13(14(9-17)18-4)16-12-6-10(2)15-11(3)7-12;2*2-1-3/h6-7,13-14H,5,8-9H2,1-4H3,(H,15,16);2*1H,(H,2,3)/t13-,14-;;/m0../s1
InChIKeyRCYPGXSFYASISI-AXEKQOJOSA-N
XLogP1.23
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
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 N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid (CID 154908959) is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid is CCN1C[C@H](Nc2cc(C)nc(C)c2)[C@@H](OC)C1.O=CO.O=CO.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid?
The InChIKey is RCYPGXSFYASISI-AXEKQOJOSA-N. The full InChI is InChI=1S/C14H23N3O.2CH2O2/c1-5-17-8-13(14(9-17)18-4)16-12-6-10(2)15-11(3)7-12;2*2-1-3/h6-7,13-14H,5,8-9H2,1-4H3,(H,15,16);2*1H,(H,2,3)/t13-,14-;;/m0../s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid?
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid has a molecular weight of 341.41 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylpyridin-4-amine;formic acid is sourced from PubChem (CID 154908959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).