1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine

C20H30N2 — CID 67054638

IUPAC1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine
SMILESC[C@@H]1CCCN1C[C@H]1C[C@@H]1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H30N2/c1-16-6-5-13-22(16)15-18-14-20(18)17-7-9-19(10-8-17)21-11-3-2-4-12-21/h7-10,16,18,20H,2-6,11-15H2,1H3/t16-,18-,20-/m1/s1
InChIKeyZZVHASJLOPSOJV-YVWKXTFCSA-N
MW298.47 g/mol
LogP4.26
Rot. Bonds4

About 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine

1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine (PubChem CID 67054638) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine
PubChem CID67054638
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine
SMILESC[C@@H]1CCCN1C[C@H]1C[C@@H]1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H30N2/c1-16-6-5-13-22(16)15-18-14-20(18)17-7-9-19(10-8-17)21-11-3-2-4-12-21/h7-10,16,18,20H,2-6,11-15H2,1H3/t16-,18-,20-/m1/s1
InChIKeyZZVHASJLOPSOJV-YVWKXTFCSA-N
XLogP4.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine?
The IUPAC name of 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine (CID 67054638) is 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine?
The canonical SMILES for 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine is C[C@@H]1CCCN1C[C@H]1C[C@@H]1c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine?
The InChIKey is ZZVHASJLOPSOJV-YVWKXTFCSA-N. The full InChI is InChI=1S/C20H30N2/c1-16-6-5-13-22(16)15-18-14-20(18)17-7-9-19(10-8-17)21-11-3-2-4-12-21/h7-10,16,18,20H,2-6,11-15H2,1H3/t16-,18-,20-/m1/s1.
What are the key properties of 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine?
1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine has a molecular weight of 298.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cyclopropyl]phenyl]piperidine is sourced from PubChem (CID 67054638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).