3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol

C16H21Cl2NO2 — CID 141203578

IUPAC3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol
SMILESOc1cc(Cl)c(C[C@@H]2CCN(C3CCOCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c17-15-8-13(20)9-16(18)14(15)7-11-1-4-19(10-11)12-2-5-21-6-3-12/h8-9,11-12,20H,1-7,10H2/t11-/m0/s1
InChIKeyRKDSTJIWRGETBX-NSHDSACASA-N
MW330.26 g/mol
LogP3.74
Rot. Bonds3

About 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol

3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol (PubChem CID 141203578) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol
PubChem CID141203578
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Name3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol
SMILESOc1cc(Cl)c(C[C@@H]2CCN(C3CCOCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO2/c17-15-8-13(20)9-16(18)14(15)7-11-1-4-19(10-11)12-2-5-21-6-3-12/h8-9,11-12,20H,1-7,10H2/t11-/m0/s1
InChIKeyRKDSTJIWRGETBX-NSHDSACASA-N
XLogP3.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-[[(3R)-1-[(5R)-4,5,6,7-tetrahydro-1H-indazol-5-yl]pyrrolidin-3-yl]methyl]phenol
CID 141187195
3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 66621934
3,5-dichloro-4-[[(3R)-1-(4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrrolidin-3-yl]methyl]phenol
CID 141187192
1-methyl-2-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]imidazole
CID 95841791
2-[1-(oxan-4-yl)pyrrolidin-3-yl]ethanamine
CID 83618622
(3S)-1-(oxan-4-yl)pyrrolidin-3-amine
CID 53256288
(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-1-(4-methoxycyclohexyl)pyrrolidine
CID 141203576
5-[[1-(oxan-4-yl)pyrrolidin-3-yl]methyl]-1H-pyridin-2-one
CID 72851654
[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 67502447
2-[[1-(oxan-4-yl)piperidin-3-yl]methyl]-1,3-thiazole
CID 73440171
tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid
CID 67126553
N-methyl-6-[[(3R)-1-(oxan-4-yl)piperidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 124991520

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol?
The IUPAC name of 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol (CID 141203578) is 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol.
What is the SMILES notation for 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol?
The canonical SMILES for 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol is Oc1cc(Cl)c(C[C@@H]2CCN(C3CCOCC3)C2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol?
The InChIKey is RKDSTJIWRGETBX-NSHDSACASA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c17-15-8-13(20)9-16(18)14(15)7-11-1-4-19(10-11)12-2-5-21-6-3-12/h8-9,11-12,20H,1-7,10H2/t11-/m0/s1.
What are the key properties of 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol?
3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol has a molecular weight of 330.26 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]phenol is sourced from PubChem (CID 141203578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).