(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol

C10H22N2O — CID 54288486

IUPAC(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol
SMILESCCCCN[C@H]1CN(CC)C[C@@H]1O
InChIInChI=1S/C10H22N2O/c1-3-5-6-11-9-7-12(4-2)8-10(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyRVVPSMQOYKDBAD-UWVGGRQHSA-N
MW186.30 g/mol
LogP0.44
Rot. Bonds5

About (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol

(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol (PubChem CID 54288486) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol
PubChem CID54288486
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol
SMILESCCCCN[C@H]1CN(CC)C[C@@H]1O
InChIInChI=1S/C10H22N2O/c1-3-5-6-11-9-7-12(4-2)8-10(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyRVVPSMQOYKDBAD-UWVGGRQHSA-N
XLogP0.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol (CID 54288486) is (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol is CCCCN[C@H]1CN(CC)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol?
The InChIKey is RVVPSMQOYKDBAD-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H22N2O/c1-3-5-6-11-9-7-12(4-2)8-10(9)13/h9-11,13H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol?
(3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol has a molecular weight of 186.30 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(butylamino)-1-ethylpyrrolidin-3-ol is sourced from PubChem (CID 54288486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).