2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C17H21ClFN3O3 — CID 122073782

IUPAC2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H21ClFN3O3/c18-11-3-4-15(14(19)5-11)21-17(25)20-12-6-13(7-12)22(9-16(23)24)8-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2,(H,23,24)(H2,20,21,25)
InChIKeyYMVQOVPXFIMCOV-UHFFFAOYSA-N
MW369.82 g/mol
LogP2.93
Rot. Bonds7

About 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122073782) has the molecular formula C17H21ClFN3O3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122073782
Molecular FormulaC17H21ClFN3O3
Molecular Weight369.82 g/mol
Exact Mass369.13
IUPAC Name2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H21ClFN3O3/c18-11-3-4-15(14(19)5-11)21-17(25)20-12-6-13(7-12)22(9-16(23)24)8-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2,(H,23,24)(H2,20,21,25)
InChIKeyYMVQOVPXFIMCOV-UHFFFAOYSA-N
XLogP2.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
2-[[3-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122085038
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656888
2-[cyclopropylmethyl-[3-[(5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087851
2-[cyclopropylmethyl-[3-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086827
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[[3-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122089950
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091846

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122073782) is 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc(Cl)cc2F)C1.
What is the InChIKey of 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is YMVQOVPXFIMCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O3/c18-11-3-4-15(14(19)5-11)21-17(25)20-12-6-13(7-12)22(9-16(23)24)8-10-1-2-10/h3-5,10,12-13H,1-2,6-9H2,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 369.82 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122073782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).