(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride

C16H21ClN2O4 — CID 122445933

IUPAC(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C16H20N2O4.ClH/c19-15-9-13(16(20)21)11-18(15)14-3-1-12(2-4-14)10-17-5-7-22-8-6-17;/h1-4,13H,5-11H2,(H,20,21);1H/t13-;/m0./s1
InChIKeyMKAROBYJYLAOPD-ZOWNYOTGSA-N
MW340.81 g/mol
LogP1.38
Rot. Bonds4

About (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride

(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 122445933) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID122445933
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C16H20N2O4.ClH/c19-15-9-13(16(20)21)11-18(15)14-3-1-12(2-4-14)10-17-5-7-22-8-6-17;/h1-4,13H,5-11H2,(H,20,21);1H/t13-;/m0./s1
InChIKeyMKAROBYJYLAOPD-ZOWNYOTGSA-N
XLogP1.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122445928
N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108730965
1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 162314689
1-[4-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672092
[1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674395
(4R)-1-(4-ethylphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9389112
(3S)-N-[6-[2-(4-fluorophenyl)ethyl]pyridazin-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445965
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
N-[5-[2-(4-chlorophenyl)ethyl]-1H-pyrazol-3-yl]-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 122445904
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride (CID 122445933) is (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1.
What is the InChIKey of (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MKAROBYJYLAOPD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c19-15-9-13(16(20)21)11-18(15)14-3-1-12(2-4-14)10-17-5-7-22-8-6-17;/h1-4,13H,5-11H2,(H,20,21);1H/t13-;/m0./s1.
What are the key properties of (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride?
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 122445933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).