(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H22Cl2N2O5 — CID 27526599

IUPAC(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C19H22Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h5-6,8-10,13,15-16H,2-4,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13+,15-,16+/m1/s1
InChIKeyBBIXIACUVQGTEF-BDUBRWIHSA-N
MW429.30 g/mol
LogP3.05
Rot. Bonds6

About (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27526599) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27526599
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Name(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C19H22Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h5-6,8-10,13,15-16H,2-4,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13+,15-,16+/m1/s1
InChIKeyBBIXIACUVQGTEF-BDUBRWIHSA-N
XLogP3.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708543
4-[2-[2-(2,5-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoic acid
CID 4252186
(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51007728
2-(2,5-dichlorophenoxy)butanamide
CID 62901251
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289805
(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide
CID 51417522
cis-(1S,3R)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120674776
cis-(1R,3S)-3-[2-(2-chlorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120677226
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
(2R)-2-(2,5-dichlorophenoxy)-N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 994885
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 27526599) is (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NNC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BBIXIACUVQGTEF-BDUBRWIHSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-2-13(28-14-8-11(20)5-6-12(14)21)17(24)22-23-18(25)15-9-3-4-10(7-9)16(15)19(26)27/h5-6,8-10,13,15-16H,2-4,7H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t9-,10+,13+,15-,16+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 429.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27526599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).