2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C19H25F2N3O4 — CID 122009090

IUPAC2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2CCOC2c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H25F2N3O4/c1-2-24(10-17(25)26)13-8-12(9-13)22-19(27)23-16-5-6-28-18(16)11-3-4-14(20)15(21)7-11/h3-4,7,12-13,16,18H,2,5-6,8-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyYRQXMVLTEPTNEI-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.03
Rot. Bonds7

About 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122009090) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122009090
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2CCOC2c2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H25F2N3O4/c1-2-24(10-17(25)26)13-8-12(9-13)22-19(27)23-16-5-6-28-18(16)11-3-4-14(20)15(21)7-11/h3-4,7,12-13,16,18H,2,5-6,8-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyYRQXMVLTEPTNEI-UHFFFAOYSA-N
XLogP2.03
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201
1-(2-cyclopropylethyl)-3-[2-(3,4-difluorophenyl)oxolan-3-yl]urea
CID 75444523
2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
3-[(2S,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-1-[2-(dimethylamino)ethyl]-1-methylurea
CID 97335969
2-[ethyl-[3-[[3-(3-methoxyphenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122016705
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
3-[2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-2-oxoethyl]benzoic acid
CID 120552164
3-amino-N-[2-(3,4-difluorophenyl)oxolan-3-yl]butanamide
CID 120874088

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122009090) is 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC2CCOC2c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is YRQXMVLTEPTNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-2-24(10-17(25)26)13-8-12(9-13)22-19(27)23-16-5-6-28-18(16)11-3-4-14(20)15(21)7-11/h3-4,7,12-13,16,18H,2,5-6,8-10H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 397.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(3,4-difluorophenyl)oxolan-3-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122009090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).