4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid

C14H18ClNO4 — CID 117482648

IUPAC4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)cc(Cl)c1OC1CC1
InChIInChI=1S/C14H18ClNO4/c1-19-12-7-8(11(16)4-5-13(17)18)6-10(15)14(12)20-9-2-3-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18)
InChIKeyGAVZQNVZAQNPAH-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.75
Rot. Bonds7

About 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid

4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid (PubChem CID 117482648) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
PubChem CID117482648
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)cc(Cl)c1OC1CC1
InChIInChI=1S/C14H18ClNO4/c1-19-12-7-8(11(16)4-5-13(17)18)6-10(15)14(12)20-9-2-3-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18)
InChIKeyGAVZQNVZAQNPAH-UHFFFAOYSA-N
XLogP2.75
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)ethanol
CID 117397818
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
CID 117376411
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
2-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)propan-1-ol
CID 117458643
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid (CID 117482648) is 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)cc(Cl)c1OC1CC1.
What is the InChIKey of 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid?
The InChIKey is GAVZQNVZAQNPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-19-12-7-8(11(16)4-5-13(17)18)6-10(15)14(12)20-9-2-3-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid?
4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117482648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).