3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C17H21ClN4O5 — CID 68820948

IUPAC3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESNC(=O)Nc1cc(Cl)ccc1OCC(=O)NC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C17H21ClN4O5/c18-9-1-4-14(13(5-9)21-16(19)24)27-8-15(23)20-10-6-11-2-3-12(7-10)22(11)17(25)26/h1,4-5,10-12H,2-3,6-8H2,(H,20,23)(H,25,26)(H3,19,21,24)
InChIKeyYNHIRTKDAWJUER-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.00
Rot. Bonds5

About 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 68820948) has the molecular formula C17H21ClN4O5 and a molecular weight of 396.83 g/mol. Its IUPAC name is 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID68820948
Molecular FormulaC17H21ClN4O5
Molecular Weight396.83 g/mol
Exact Mass396.12
IUPAC Name3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESNC(=O)Nc1cc(Cl)ccc1OCC(=O)NC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C17H21ClN4O5/c18-9-1-4-14(13(5-9)21-16(19)24)27-8-15(23)20-10-6-11-2-3-12(7-10)22(11)17(25)26/h1,4-5,10-12H,2-3,6-8H2,(H,20,23)(H,25,26)(H3,19,21,24)
InChIKeyYNHIRTKDAWJUER-UHFFFAOYSA-N
XLogP2.00
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

2-[2-(carbamoylamino)-4-chlorophenoxy]acetamide
CID 141161863
2-(2-amino-4-chlorophenoxy)-N-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68821618
N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide
CID 12003723
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66030116
2-(4-chloro-2-methylphenoxy)-N-[(3S,4R)-3,4-dihydroxycyclopentyl]acetamide
CID 166269611
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63762229
5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide
CID 87711445
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 24598910
5-chloro-2-[2-(cyclohexylamino)-2-oxoethoxy]-N-phenylbenzamide
CID 7893364
N-cyclopentyl-2-(2,5-dichlorophenoxy)acetamide
CID 841562

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 68820948) is 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is NC(=O)Nc1cc(Cl)ccc1OCC(=O)NC1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YNHIRTKDAWJUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5/c18-9-1-4-14(13(5-9)21-16(19)24)27-8-15(23)20-10-6-11-2-3-12(7-10)22(11)17(25)26/h1,4-5,10-12H,2-3,6-8H2,(H,20,23)(H,25,26)(H3,19,21,24).
What are the key properties of 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 68820948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).