(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide

C14H18FN3O4S — CID 38834282

IUPAC(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide
SMILESNC(=O)N[C@H](CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C14H18FN3O4S/c15-11-4-2-1-3-10(11)12(18-14(16)20)7-13(19)17-9-5-6-23(21,22)8-9/h1-4,9,12H,5-8H2,(H,17,19)(H3,16,18,20)/t9-,12-/m1/s1
InChIKeyBYOZVWXOFCCXAU-BXKDBHETSA-N
MW343.38 g/mol
LogP0.23
Rot. Bonds5

About (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide

(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide (PubChem CID 38834282) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide
PubChem CID38834282
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide
SMILESNC(=O)N[C@H](CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C14H18FN3O4S/c15-11-4-2-1-3-10(11)12(18-14(16)20)7-13(19)17-9-5-6-23(21,22)8-9/h1-4,9,12H,5-8H2,(H,17,19)(H3,16,18,20)/t9-,12-/m1/s1
InChIKeyBYOZVWXOFCCXAU-BXKDBHETSA-N
XLogP0.23
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(carbamoylamino)-N-cyclohexyl-3-(2-fluorophenyl)propanamide
CID 42953252
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
3-(carbamoylamino)-N-(1,1-diphenylpropan-2-yl)-3-(2-fluorophenyl)propanamide
CID 42959553
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
(3R)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-nonylpropanamide
CID 98367833
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]azanium
CID 9306217
3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
CID 42943455
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide?
The IUPAC name of (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide (CID 38834282) is (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide.
What is the SMILES notation for (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide?
The canonical SMILES for (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide is NC(=O)N[C@H](CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F.
What is the InChIKey of (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide?
The InChIKey is BYOZVWXOFCCXAU-BXKDBHETSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c15-11-4-2-1-3-10(11)12(18-14(16)20)7-13(19)17-9-5-6-23(21,22)8-9/h1-4,9,12H,5-8H2,(H,17,19)(H3,16,18,20)/t9-,12-/m1/s1.
What are the key properties of (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide?
(3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carbamoylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 38834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).