4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C19H29FN2O3 — CID 66628698

IUPAC4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](F)C1
InChIInChI=1S/C19H29FN2O3/c1-18(2,22-4-3-14(20)10-22)16(23)21-15-12-5-11-6-13(15)9-19(7-11,8-12)17(24)25/h11-15H,3-10H2,1-2H3,(H,21,23)(H,24,25)/t11?,12?,13?,14-,15?,19?/m1/s1
InChIKeyIELNPYMXUBXSEQ-MVQPHURXSA-N
MW352.45 g/mol
LogP2.20
Rot. Bonds4

About 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 66628698) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID66628698
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](F)C1
InChIInChI=1S/C19H29FN2O3/c1-18(2,22-4-3-14(20)10-22)16(23)21-15-12-5-11-6-13(15)9-19(7-11,8-12)17(24)25/h11-15H,3-10H2,1-2H3,(H,21,23)(H,24,25)/t11?,12?,13?,14-,15?,19?/m1/s1
InChIKeyIELNPYMXUBXSEQ-MVQPHURXSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 66628698) is 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CC[C@@H](F)C1.
What is the InChIKey of 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is IELNPYMXUBXSEQ-MVQPHURXSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-18(2,22-4-3-14(20)10-22)16(23)21-15-12-5-11-6-13(15)9-19(7-11,8-12)17(24)25/h11-15H,3-10H2,1-2H3,(H,21,23)(H,24,25)/t11?,12?,13?,14-,15?,19?/m1/s1.
What are the key properties of 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 352.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66628698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).