4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid

C13H18N2O4S — CID 82904722

IUPAC4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Cc1ccco1)NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-9(7-10-3-2-5-19-10)14-13(18)15-4-6-20-8-11(15)12(16)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyDJKIZUKQHOZFPF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.42
Rot. Bonds4

About 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904722) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904722
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(Cc1ccco1)NC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-9(7-10-3-2-5-19-10)14-13(18)15-4-6-20-8-11(15)12(16)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyDJKIZUKQHOZFPF-UHFFFAOYSA-N
XLogP1.42
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-phenylpyrrolidine-1-carboxamide
CID 96554428
2-[1-[1-(furan-2-yl)propan-2-ylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116683044
N-[(2S)-1-(furan-2-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35684027
N-[(2R)-1-(furan-2-yl)propan-2-yl]-4-(methanesulfonamido)piperidine-1-carboxamide
CID 95383461
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
3-[furan-2-ylmethyl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61198091
1-[1-(furan-2-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096088
(4R)-3-[1-(4-fluorophenyl)propan-2-ylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62994926
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390
3-[ethyl(furan-2-ylmethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61420877
3-(1-thiophen-3-ylpropan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61475565
3-ethyl-1-[1-(furan-2-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147179

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82904722) is 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid is CC(Cc1ccco1)NC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is DJKIZUKQHOZFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(7-10-3-2-5-19-10)14-13(18)15-4-6-20-8-11(15)12(16)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).