(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

C17H22ClFN2O3 — CID 133113901

IUPAC(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C17H22ClFN2O3/c18-15-5-12(6-16(19)7-15)17(23)21-9-13(14(10-21)11-22)8-20-1-3-24-4-2-20/h5-7,13-14,22H,1-4,8-11H2/t13-,14-/m0/s1
InChIKeyVCJDCOZSGGPEEJ-KBPBESRZSA-N
MW356.83 g/mol
LogP1.49
Rot. Bonds4

About (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone

(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 133113901) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID133113901
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C17H22ClFN2O3/c18-15-5-12(6-16(19)7-15)17(23)21-9-13(14(10-21)11-22)8-20-1-3-24-4-2-20/h5-7,13-14,22H,1-4,8-11H2/t13-,14-/m0/s1
InChIKeyVCJDCOZSGGPEEJ-KBPBESRZSA-N
XLogP1.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 70715221
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 133127339
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70717193
2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 70764759
(3-chloro-5-methylphenyl)-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124592867
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 72849128

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 133113901) is (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(F)cc(Cl)c1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1.
What is the InChIKey of (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VCJDCOZSGGPEEJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c18-15-5-12(6-16(19)7-15)17(23)21-9-13(14(10-21)11-22)8-20-1-3-24-4-2-20/h5-7,13-14,22H,1-4,8-11H2/t13-,14-/m0/s1.
What are the key properties of (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 356.83 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 133113901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).