(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H21FN2O7S — CID 168674688

IUPAC(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H21FN2O7S/c1-13(2,3)23-12(20)15-5-9(11(18)19)16-6-8(4-10(16)17)7-24(14,21)22/h8-9H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8?,9-/m1/s1
InChIKeyPREBYABPYCDAHE-YGPZHTELSA-N
MW368.38 g/mol
LogP0.11
Rot. Bonds6

About (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 168674688) has the molecular formula C13H21FN2O7S and a molecular weight of 368.38 g/mol. Its IUPAC name is (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID168674688
Molecular FormulaC13H21FN2O7S
Molecular Weight368.38 g/mol
Exact Mass368.11
IUPAC Name(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H21FN2O7S/c1-13(2,3)23-12(20)15-5-9(11(18)19)16-6-8(4-10(16)17)7-24(14,21)22/h8-9H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8?,9-/m1/s1
InChIKeyPREBYABPYCDAHE-YGPZHTELSA-N
XLogP0.11
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 168674688) is (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC[C@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PREBYABPYCDAHE-YGPZHTELSA-N. The full InChI is InChI=1S/C13H21FN2O7S/c1-13(2,3)23-12(20)15-5-9(11(18)19)16-6-8(4-10(16)17)7-24(14,21)22/h8-9H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 368.38 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 168674688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).