(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine

C13H22N2 — CID 161088033

IUPAC(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine
SMILESCC(C)[C@@H]1CCCN(CC2=NC=CC2)C1
InChIInChI=1S/C13H22N2/c1-11(2)12-5-4-8-15(9-12)10-13-6-3-7-14-13/h3,7,11-12H,4-6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyRKEFAZQHLNGPET-GFCCVEGCSA-N
MW206.33 g/mol
LogP2.71
Rot. Bonds3

About (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine

(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine (PubChem CID 161088033) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine
PubChem CID161088033
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine
SMILESCC(C)[C@@H]1CCCN(CC2=NC=CC2)C1
InChIInChI=1S/C13H22N2/c1-11(2)12-5-4-8-15(9-12)10-13-6-3-7-14-13/h3,7,11-12H,4-6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyRKEFAZQHLNGPET-GFCCVEGCSA-N
XLogP2.71
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine?
The IUPAC name of (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine (CID 161088033) is (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine.
What is the SMILES notation for (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine?
The canonical SMILES for (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine is CC(C)[C@@H]1CCCN(CC2=NC=CC2)C1.
What is the InChIKey of (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine?
The InChIKey is RKEFAZQHLNGPET-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N2/c1-11(2)12-5-4-8-15(9-12)10-13-6-3-7-14-13/h3,7,11-12H,4-6,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine?
(3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine has a molecular weight of 206.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-1-(3H-pyrrol-2-ylmethyl)piperidine is sourced from PubChem (CID 161088033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).