(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

C13H27N3 — CID 5289474

IUPAC(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)CN1CCCN2CCC[C@H]21
InChIInChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
InChIKeySOQLOPQBSFMPNJ-QWHCGFSZSA-N
MW225.38 g/mol
LogP1.49
Rot. Bonds4

About (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine (PubChem CID 5289474) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
PubChem CID5289474
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine
SMILESCC(C)C[C@H](N)CN1CCCN2CCC[C@H]21
InChIInChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
InChIKeySOQLOPQBSFMPNJ-QWHCGFSZSA-N
XLogP1.49
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine?
The IUPAC name of (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine (CID 5289474) is (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine.
What is the SMILES notation for (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine?
The canonical SMILES for (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine is CC(C)C[C@H](N)CN1CCCN2CCC[C@H]21.
What is the InChIKey of (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine?
The InChIKey is SOQLOPQBSFMPNJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine?
(2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine has a molecular weight of 225.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine is sourced from PubChem (CID 5289474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).