2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid

C21H30FN3O2 — CID 122041678

IUPAC2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2c(F)cccc2N2CCCC2)C1
InChIInChI=1S/C21H30FN3O2/c22-19-4-3-5-20(24-8-1-2-9-24)18(19)12-23-16-10-17(11-16)25(14-21(26)27)13-15-6-7-15/h3-5,15-17,23H,1-2,6-14H2,(H,26,27)
InChIKeyWLQIPMXBOBGDGK-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.84
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122041678) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122041678
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2c(F)cccc2N2CCCC2)C1
InChIInChI=1S/C21H30FN3O2/c22-19-4-3-5-20(24-8-1-2-9-24)18(19)12-23-16-10-17(11-16)25(14-21(26)27)13-15-6-7-15/h3-5,15-17,23H,1-2,6-14H2,(H,26,27)
InChIKeyWLQIPMXBOBGDGK-UHFFFAOYSA-N
XLogP2.84
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041592
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[cyclopropylmethyl-[3-[(2-fluoro-6-methoxybenzoyl)amino]cyclobutyl]amino]acetic acid
CID 129008340
2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[cyclopropylmethyl-[3-[(3-fluoro-2-methylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071868
2-[cyclopropylmethyl-[3-[[2-(2-methylphenyl)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122041364
2-[cyclopropylmethyl-[3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041724
2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
CID 122040168
2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041427
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid (CID 122041678) is 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2c(F)cccc2N2CCCC2)C1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is WLQIPMXBOBGDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c22-19-4-3-5-20(24-8-1-2-9-24)18(19)12-23-16-10-17(11-16)25(14-21(26)27)13-15-6-7-15/h3-5,15-17,23H,1-2,6-14H2,(H,26,27).
What are the key properties of 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 375.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122041678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).