1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid

C14H19NO4 — CID 171858743

IUPAC1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNCC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C14H19NO4/c1-15-8-11(16)12(17)9-3-2-4-10(7-9)14(5-6-14)13(18)19/h2-4,7,11-12,15-17H,5-6,8H2,1H3,(H,18,19)
InChIKeyPYURTEDTDYLZJN-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.42
Rot. Bonds6

About 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 171858743) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID171858743
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNCC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C14H19NO4/c1-15-8-11(16)12(17)9-3-2-4-10(7-9)14(5-6-14)13(18)19/h2-4,7,11-12,15-17H,5-6,8H2,1H3,(H,18,19)
InChIKeyPYURTEDTDYLZJN-UHFFFAOYSA-N
XLogP0.42
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979
N-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetamide
CID 171858433
[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]urea
CID 171858335
1-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carboxylic acid
CID 170830862
1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
2-[1,2-dihydroxy-3-(methylamino)propyl]fluoren-9-one
CID 171858964
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171898186

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid (CID 171858743) is 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid is CNCC(O)C(O)c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PYURTEDTDYLZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15-8-11(16)12(17)9-3-2-4-10(7-9)14(5-6-14)13(18)19/h2-4,7,11-12,15-17H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171858743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).