2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

C14H24N2O4S — CID 66444984

IUPAC2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCCC1CCCO
InChIInChI=1S/C14H24N2O4S/c17-7-2-4-11-3-1-5-15(11)14(20)16-6-8-21-10-12(16)9-13(18)19/h11-12,17H,1-10H2,(H,18,19)
InChIKeyOHQOAEFNFNBDMQ-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.24
Rot. Bonds5

About 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444984) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444984
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)N1CCCC1CCCO
InChIInChI=1S/C14H24N2O4S/c17-7-2-4-11-3-1-5-15(11)14(20)16-6-8-21-10-12(16)9-13(18)19/h11-12,17H,1-10H2,(H,18,19)
InChIKeyOHQOAEFNFNBDMQ-UHFFFAOYSA-N
XLogP1.24
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 66443980
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444382
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
(2S,4R)-4-hydroxy-1-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 63841692
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid (CID 66444984) is 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)N1CCCC1CCCO.
What is the InChIKey of 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OHQOAEFNFNBDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c17-7-2-4-11-3-1-5-15(11)14(20)16-6-8-21-10-12(16)9-13(18)19/h11-12,17H,1-10H2,(H,18,19).
What are the key properties of 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 316.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).