2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C18H27FN2O2 — CID 118676171

IUPAC2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1cc(F)c(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H27FN2O2/c1-10(2)8-21(9-11(3)4)17-7-15(19)13(6-16(17)20)12-5-14(12)18(22)23/h6-7,10-12,14H,5,8-9,20H2,1-4H3,(H,22,23)
InChIKeyDTLHIVIGEZXSJI-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.71
Rot. Bonds7

About 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676171) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID118676171
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1cc(F)c(C2CC2C(=O)O)cc1N
InChIInChI=1S/C18H27FN2O2/c1-10(2)8-21(9-11(3)4)17-7-15(19)13(6-16(17)20)12-5-14(12)18(22)23/h6-7,10-12,14H,5,8-9,20H2,1-4H3,(H,22,23)
InChIKeyDTLHIVIGEZXSJI-UHFFFAOYSA-N
XLogP3.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 90460360
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 117614157
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676107
(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676177
(S)-3-(4-(diisobutylamino)-3-(3-(p-tolyl)ureido)phenyl)butanoic acid
CID 90459399
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676178
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-cyclopropylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676184
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-prop-2-ynylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 134128222
(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
CID 118684055

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 118676171) is 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1cc(F)c(C2CC2C(=O)O)cc1N.
What is the InChIKey of 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is DTLHIVIGEZXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-10(2)8-21(9-11(3)4)17-7-15(19)13(6-16(17)20)12-5-14(12)18(22)23/h6-7,10-12,14H,5,8-9,20H2,1-4H3,(H,22,23).
What are the key properties of 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 322.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).