(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine

C19H28N2 — CID 149409641

IUPAC(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine
SMILESCC(C)c1ccc([C@@H](C)CC[C@H]2C[C@@H](C)n3cccc32)[nH]1
InChIInChI=1S/C19H28N2/c1-13(2)17-9-10-18(20-17)14(3)7-8-16-12-15(4)21-11-5-6-19(16)21/h5-6,9-11,13-16,20H,7-8,12H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyYQZNDXFRXMIVQR-XHSDSOJGSA-N
MW284.45 g/mol
LogP5.57
Rot. Bonds5

About (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine

(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine (PubChem CID 149409641) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine.

Molecular Properties

Compound Name(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine
PubChem CID149409641
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine
SMILESCC(C)c1ccc([C@@H](C)CC[C@H]2C[C@@H](C)n3cccc32)[nH]1
InChIInChI=1S/C19H28N2/c1-13(2)17-9-10-18(20-17)14(3)7-8-16-12-15(4)21-11-5-6-19(16)21/h5-6,9-11,13-16,20H,7-8,12H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyYQZNDXFRXMIVQR-XHSDSOJGSA-N
XLogP5.57
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine?
The IUPAC name of (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine (CID 149409641) is (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine.
What is the SMILES notation for (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine?
The canonical SMILES for (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine is CC(C)c1ccc([C@@H](C)CC[C@H]2C[C@@H](C)n3cccc32)[nH]1.
What is the InChIKey of (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine?
The InChIKey is YQZNDXFRXMIVQR-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H28N2/c1-13(2)17-9-10-18(20-17)14(3)7-8-16-12-15(4)21-11-5-6-19(16)21/h5-6,9-11,13-16,20H,7-8,12H2,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine?
(1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine has a molecular weight of 284.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methyl-1-[(3S)-3-(5-propan-2-yl-1H-pyrrol-2-yl)butyl]-2,3-dihydro-1H-pyrrolizine is sourced from PubChem (CID 149409641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).