2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid

C18H28N2O4 — CID 141360430

IUPAC2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C12CC3CC(C1)C(NCC1CCCN1C(=O)O)C(C3)C2
InChIInChI=1S/C18H28N2O4/c1-24-16(21)18-7-11-5-12(8-18)15(13(6-11)9-18)19-10-14-3-2-4-20(14)17(22)23/h11-15,19H,2-10H2,1H3,(H,22,23)
InChIKeyCNGRFMJVVYODKL-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.09
Rot. Bonds4

About 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid

2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 141360430) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID141360430
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C12CC3CC(C1)C(NCC1CCCN1C(=O)O)C(C3)C2
InChIInChI=1S/C18H28N2O4/c1-24-16(21)18-7-11-5-12(8-18)15(13(6-11)9-18)19-10-14-3-2-4-20(14)17(22)23/h11-15,19H,2-10H2,1H3,(H,22,23)
InChIKeyCNGRFMJVVYODKL-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
methyl tricyclo[5.3.1.04,9]undecane-1-carboxylate
CID 134204201
2-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 87391824
1-adamantyl-(2-methylpyrrolidin-1-yl)methanone
CID 110728183
2-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140516562
benzyl N-[[(2R)-1-[(5-hydroxy-2-adamantyl)carbamoyl]pyrrolidin-2-yl]methyl]carbamate
CID 25183192
4-methoxycarbonyl-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 138544139
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
1-[2-[[(1-acetylpyrrolidin-2-yl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 90723463
methyl 1-[5-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylate
CID 70929861

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 141360430) is 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid is COC(=O)C12CC3CC(C1)C(NCC1CCCN1C(=O)O)C(C3)C2.
What is the InChIKey of 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CNGRFMJVVYODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-24-16(21)18-7-11-5-12(8-18)15(13(6-11)9-18)19-10-14-3-2-4-20(14)17(22)23/h11-15,19H,2-10H2,1H3,(H,22,23).
What are the key properties of 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid?
2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-methoxycarbonyl-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141360430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).