1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one

C9H19N3O2 — CID 91306417

IUPAC1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1C[C@@H](N)[C@H](N)C1
InChIInChI=1S/C9H19N3O2/c1-14-4-2-3-9(13)12-5-7(10)8(11)6-12/h7-8H,2-6,10-11H2,1H3/t7-,8-/m1/s1
InChIKeyOTSCIGZBINIQIM-HTQZYQBOSA-N
MW201.27 g/mol
LogP-1.09
Rot. Bonds4

About 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one

1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one (PubChem CID 91306417) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one
PubChem CID91306417
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1C[C@@H](N)[C@H](N)C1
InChIInChI=1S/C9H19N3O2/c1-14-4-2-3-9(13)12-5-7(10)8(11)6-12/h7-8H,2-6,10-11H2,1H3/t7-,8-/m1/s1
InChIKeyOTSCIGZBINIQIM-HTQZYQBOSA-N
XLogP-1.09
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
CID 174268903
1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxypropan-1-one
CID 106671129
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[4-(2-aminoethoxy)piperidin-1-yl]-4-methoxybutan-1-one
CID 82701031
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
CID 115775093
1-[3-(1-aminoethyl)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119593481
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-(5-methoxypentanoyl)piperidine-3-carboxylic acid
CID 119167281
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
1-(3-hydroxypiperidin-1-yl)-5-methoxypentan-1-one
CID 110909883
tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 124559593
1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
CID 107161082

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one (CID 91306417) is 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1C[C@@H](N)[C@H](N)C1.
What is the InChIKey of 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one?
The InChIKey is OTSCIGZBINIQIM-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-14-4-2-3-9(13)12-5-7(10)8(11)6-12/h7-8H,2-6,10-11H2,1H3/t7-,8-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one?
1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one has a molecular weight of 201.27 g/mol, XLogP of -1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-diaminopyrrolidin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 91306417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).