cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride

C15H23ClFNO3 — CID 146119607

IUPACcis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCOCC1(CNCc2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C15H22FNO3.ClH/c1-20-10-15(6-13(18)14(19)7-15)9-17-8-11-2-4-12(16)5-3-11;/h2-5,13-14,17-19H,6-10H2,1H3;1H/t13-,14+,15?;
InChIKeyMDWQBJGZQVAXTF-WQHDNMCPSA-N
MW319.80 g/mol
LogP1.49
Rot. Bonds6

About cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride

cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 146119607) has the molecular formula C15H23ClFNO3 and a molecular weight of 319.80 g/mol. Its IUPAC name is cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride
PubChem CID146119607
Molecular FormulaC15H23ClFNO3
Molecular Weight319.80 g/mol
Exact Mass319.14
IUPAC Namecis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCOCC1(CNCc2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C15H22FNO3.ClH/c1-20-10-15(6-13(18)14(19)7-15)9-17-8-11-2-4-12(16)5-3-11;/h2-5,13-14,17-19H,6-10H2,1H3;1H/t13-,14+,15?;
InChIKeyMDWQBJGZQVAXTF-WQHDNMCPSA-N
XLogP1.49
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[[1-(methylaminomethyl)cyclopropyl]methyl]methanamine
CID 115244695
cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride
CID 127021192
1-(4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724392
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
cis-(1S,2R)-4-(2-methoxyethoxymethyl)-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclopentane-1,2-diol
CID 75368122
1-[[(4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 17442249
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]urea
CID 71918772
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492
1-[[3,4-dihydroxy-1-(methoxymethyl)cyclopentyl]methyl]-3-propan-2-ylurea
CID 163004834
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213417
N-[(4-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 14599999
N-[(4-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112681857

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 146119607) is cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride is COCC1(CNCc2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1.Cl.
What is the InChIKey of cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride?
The InChIKey is MDWQBJGZQVAXTF-WQHDNMCPSA-N. The full InChI is InChI=1S/C15H22FNO3.ClH/c1-20-10-15(6-13(18)14(19)7-15)9-17-8-11-2-4-12(16)5-3-11;/h2-5,13-14,17-19H,6-10H2,1H3;1H/t13-,14+,15?;.
What are the key properties of cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride?
cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 319.80 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[[(4-fluorophenyl)methylamino]methyl]-4-(methoxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 146119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).