(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol

C18H27ClN2O2 — CID 91768289

IUPAC(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(c3ccc(C)c(Cl)c3)CC2)C[C@@H]1O
InChIInChI=1S/C18H27ClN2O2/c1-3-23-18-12-21(11-17(18)22)14-6-8-20(9-7-14)15-5-4-13(2)16(19)10-15/h4-5,10,14,17-18,22H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyJXVAVMQKNAFCBW-ROUUACIJSA-N
MW338.88 g/mol
LogP2.70
Rot. Bonds4

About (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol

(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol (PubChem CID 91768289) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
PubChem CID91768289
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol
SMILESCCO[C@H]1CN(C2CCN(c3ccc(C)c(Cl)c3)CC2)C[C@@H]1O
InChIInChI=1S/C18H27ClN2O2/c1-3-23-18-12-21(11-17(18)22)14-6-8-20(9-7-14)15-5-4-13(2)16(19)10-15/h4-5,10,14,17-18,22H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyJXVAVMQKNAFCBW-ROUUACIJSA-N
XLogP2.70
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol (CID 91768289) is (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol is CCO[C@H]1CN(C2CCN(c3ccc(C)c(Cl)c3)CC2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
The InChIKey is JXVAVMQKNAFCBW-ROUUACIJSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-3-23-18-12-21(11-17(18)22)14-6-8-20(9-7-14)15-5-4-13(2)16(19)10-15/h4-5,10,14,17-18,22H,3,6-9,11-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol?
(3S,4S)-1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol has a molecular weight of 338.88 g/mol, XLogP of 2.70, 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-(3-chloro-4-methylphenyl)piperidin-4-yl]-4-ethoxypyrrolidin-3-ol is sourced from PubChem (CID 91768289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).