4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid

C15H17FN6O3 — CID 122085713

IUPAC4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1
InChIInChI=1S/C15H17FN6O3/c16-11-6-5-10(18-15(25)17-7-1-2-13(23)24)8-12(11)22-14(9-3-4-9)19-20-21-22/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,17,18,25)
InChIKeyUCKWRVNKHKKJHF-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.67
Rot. Bonds7

About 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid

4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid (PubChem CID 122085713) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid
PubChem CID122085713
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Name4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1
InChIInChI=1S/C15H17FN6O3/c16-11-6-5-10(18-15(25)17-7-1-2-13(23)24)8-12(11)22-14(9-3-4-9)19-20-21-22/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,17,18,25)
InChIKeyUCKWRVNKHKKJHF-UHFFFAOYSA-N
XLogP1.67
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 95777482
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122078184
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
CID 122075730
4-[(4-fluoro-3-morpholin-4-ylsulfonylphenyl)carbamoylamino]butanoic acid
CID 122076915
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122080097
(2S)-2-amino-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-4-methylpentanamide
CID 119795296
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid (CID 122085713) is 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1.
What is the InChIKey of 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid?
The InChIKey is UCKWRVNKHKKJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3/c16-11-6-5-10(18-15(25)17-7-1-2-13(23)24)8-12(11)22-14(9-3-4-9)19-20-21-22/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,17,18,25).
What are the key properties of 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid?
4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid has a molecular weight of 348.34 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-cyclopropyltetrazol-1-yl)-4-fluorophenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122085713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).