4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

C19H28N2O4 — CID 89140987

IUPAC4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESC=CCN[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(=O)O)(C4)C3)C1
InChIInChI=1S/C19H28N2O4/c1-2-4-20-15-3-5-21(11-15)18(24)25-16-13-6-12-7-14(16)10-19(8-12,9-13)17(22)23/h2,12-16,20H,1,3-11H2,(H,22,23)/t12?,13?,14?,15-,16?,19?/m1/s1
InChIKeyHYETYLPIJUZDIT-PQMPHLRPSA-N
MW348.44 g/mol
LogP2.25
Rot. Bonds5

About 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid

4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (PubChem CID 89140987) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
PubChem CID89140987
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid
SMILESC=CCN[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(=O)O)(C4)C3)C1
InChIInChI=1S/C19H28N2O4/c1-2-4-20-15-3-5-21(11-15)18(24)25-16-13-6-12-7-14(16)10-19(8-12,9-13)17(22)23/h2,12-16,20H,1,3-11H2,(H,22,23)/t12?,13?,14?,15-,16?,19?/m1/s1
InChIKeyHYETYLPIJUZDIT-PQMPHLRPSA-N
XLogP2.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid (CID 89140987) is 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is C=CCN[C@@H]1CCN(C(=O)OC2C3CC4CC2CC(C(=O)O)(C4)C3)C1.
What is the InChIKey of 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
The InChIKey is HYETYLPIJUZDIT-PQMPHLRPSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-2-4-20-15-3-5-21(11-15)18(24)25-16-13-6-12-7-14(16)10-19(8-12,9-13)17(22)23/h2,12-16,20H,1,3-11H2,(H,22,23)/t12?,13?,14?,15-,16?,19?/m1/s1.
What are the key properties of 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid?
4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(prop-2-enylamino)pyrrolidine-1-carbonyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 89140987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).