3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H23F2N3O4 — CID 122002641

IUPAC3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1)C(=O)O
InChIInChI=1S/C17H23F2N3O4/c1-11(15(23)24)9-21(2)17(25)20-12-7-8-22(10-12)13-5-3-4-6-14(13)26-16(18)19/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyVKWWYPPNLMJHED-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.23
Rot. Bonds7

About 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122002641) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122002641
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1)C(=O)O
InChIInChI=1S/C17H23F2N3O4/c1-11(15(23)24)9-21(2)17(25)20-12-7-8-22(10-12)13-5-3-4-6-14(13)26-16(18)19/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyVKWWYPPNLMJHED-UHFFFAOYSA-N
XLogP2.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 91646113
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86963270
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 56791669
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 95629122
7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
CID 119882877
(1R,2S,4R)-N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124858948
N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119895369
2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide
CID 86815408
N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 124565166

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122002641) is 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1)C(=O)O.
What is the InChIKey of 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VKWWYPPNLMJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-11(15(23)24)9-21(2)17(25)20-12-7-8-22(10-12)13-5-3-4-6-14(13)26-16(18)19/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 371.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122002641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).