(3S)-1-(oxan-4-yl)pyrrolidin-3-amine

C9H18N2O — CID 53256288

IUPAC(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C9H18N2O/c10-8-1-4-11(7-8)9-2-5-12-6-3-9/h8-9H,1-7,10H2/t8-/m0/s1
InChIKeyZFQDRISFVOYKQU-QMMMGPOBSA-N
MW170.26 g/mol
LogP0.20
Rot. Bonds1

About (3S)-1-(oxan-4-yl)pyrrolidin-3-amine

(3S)-1-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 53256288) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (3S)-1-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID53256288
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C9H18N2O/c10-8-1-4-11(7-8)9-2-5-12-6-3-9/h8-9H,1-7,10H2/t8-/m0/s1
InChIKeyZFQDRISFVOYKQU-QMMMGPOBSA-N
XLogP0.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(oxan-4-yl)pyrrolidin-3-amine (CID 53256288) is (3S)-1-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(oxan-4-yl)pyrrolidin-3-amine is N[C@H]1CCN(C2CCOCC2)C1.
What is the InChIKey of (3S)-1-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is ZFQDRISFVOYKQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O/c10-8-1-4-11(7-8)9-2-5-12-6-3-9/h8-9H,1-7,10H2/t8-/m0/s1.
What are the key properties of (3S)-1-(oxan-4-yl)pyrrolidin-3-amine?
(3S)-1-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 170.26 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 53256288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).