(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid

C13H12ClF2N3O2 — CID 118366849

IUPAC(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
SMILES[N-]=[N+]=N[C@@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC(F)(F)C1
InChIInChI=1S/C13H12ClF2N3O2/c14-9-3-1-7(2-4-9)10(8-5-13(15,16)6-8)11(12(20)21)18-19-17/h1-4,8,10-11H,5-6H2,(H,20,21)/t10-,11+/m0/s1
InChIKeySSQNHVPTDMJBNM-WDEREUQCSA-N
MW315.71 g/mol
LogP4.23
Rot. Bonds5

About (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid

(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid (PubChem CID 118366849) has the molecular formula C13H12ClF2N3O2 and a molecular weight of 315.71 g/mol. Its IUPAC name is (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
PubChem CID118366849
Molecular FormulaC13H12ClF2N3O2
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
SMILES[N-]=[N+]=N[C@@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC(F)(F)C1
InChIInChI=1S/C13H12ClF2N3O2/c14-9-3-1-7(2-4-9)10(8-5-13(15,16)6-8)11(12(20)21)18-19-17/h1-4,8,10-11H,5-6H2,(H,20,21)/t10-,11+/m0/s1
InChIKeySSQNHVPTDMJBNM-WDEREUQCSA-N
XLogP4.23
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid
CID 118374651
(2S,3R)-2-azido-3-(1,1-dioxothian-4-yl)-3-(4-iodophenyl)propanoic acid
CID 118374656
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 126664510
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 90046627
(2R)-2-(4-chlorophenyl)-2-phenylacetic acid
CID 7009399
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
CID 54539704
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
2-(4-chlorophenyl)-2-fluoroacetic acid
CID 12602113
(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid
CID 118373651

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid?
The IUPAC name of (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid (CID 118366849) is (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid.
What is the SMILES notation for (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid?
The canonical SMILES for (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid is [N-]=[N+]=N[C@@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)C1CC(F)(F)C1.
What is the InChIKey of (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid?
The InChIKey is SSQNHVPTDMJBNM-WDEREUQCSA-N. The full InChI is InChI=1S/C13H12ClF2N3O2/c14-9-3-1-7(2-4-9)10(8-5-13(15,16)6-8)11(12(20)21)18-19-17/h1-4,8,10-11H,5-6H2,(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid?
(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid has a molecular weight of 315.71 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid is sourced from PubChem (CID 118366849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).