3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid

C21H25NO5 — CID 5296132

IUPAC3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24)
InChIKeyMTEFYRXGWHCCIX-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.26
Rot. Bonds5

About 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid

3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 5296132) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid
PubChem CID5296132
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid
SMILESO=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24)
InChIKeyMTEFYRXGWHCCIX-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-adamantanecarboxamide
CID 2964280
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[(2,2-dimethyl-1-phenylpropyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44347549
(R)-3-Benzo[1,3]dioxol-5-yl-3-({(R)-1-[3-(1-methyl-piperidin-4-yl)-propionyl]-piperidine-3-carbonyl}-amino)-propionic acid
CID 44366167
(R)-3-Benzo[1,3]dioxol-5-yl-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44366375
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)cyclohexanecarboxamide
CID 683219
N-(tricyclo[3.3.1.1~3,7~]dec-2-yl)-1,3-benzodioxole-5-carboxamide
CID 892407
Methyl 3-(1,3-benzodioxol-5-yl)-3-[(cyclopropylcarbonyl)amino]propanoate
CID 3563299
6-[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-cyclohex-3-enecarboxylic acid
CID 2900992
3-[(Diphenylacetyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 3381820

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid (CID 5296132) is 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid is O=C(O)CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is MTEFYRXGWHCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24).
What are the key properties of 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid?
3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 371.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 5296132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).