(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol

C20H30N2O2 — CID 91762514

IUPAC(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1O
InChIInChI=1S/C20H30N2O2/c1-2-24-20-14-22(13-19(20)23)17-8-10-21(11-9-17)18-7-6-15-4-3-5-16(15)12-18/h6-7,12,17,19-20,23H,2-5,8-11,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyCAGPCLBMRAJKSE-PMACEKPBSA-N
MW330.47 g/mol
LogP2.23
Rot. Bonds4

About (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol

(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol (PubChem CID 91762514) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
PubChem CID91762514
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1O
InChIInChI=1S/C20H30N2O2/c1-2-24-20-14-22(13-19(20)23)17-8-10-21(11-9-17)18-7-6-15-4-3-5-16(15)12-18/h6-7,12,17,19-20,23H,2-5,8-11,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyCAGPCLBMRAJKSE-PMACEKPBSA-N
XLogP2.23
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol (CID 91762514) is (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol is CCO[C@H]1CN(C2CCN(c3ccc4c(c3)CCC4)CC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The InChIKey is CAGPCLBMRAJKSE-PMACEKPBSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-2-24-20-14-22(13-19(20)23)17-8-10-21(11-9-17)18-7-6-15-4-3-5-16(15)12-18/h6-7,12,17,19-20,23H,2-5,8-11,13-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
(3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol has a molecular weight of 330.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol is sourced from PubChem (CID 91762514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).