4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid

C25H30FN3O5 — CID 142151767

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCC1=CC=CCC1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1
InChIInChI=1S/C25H30FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5,8-9,11,18-20H,4,6-7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-,20?/m0/s1
InChIKeyDQPSCXOOHSGYJS-NFBCFJMWSA-N
MW471.53 g/mol
LogP3.88
Rot. Bonds10

About 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid (PubChem CID 142151767) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
PubChem CID142151767
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCC1=CC=CCC1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1
InChIInChI=1S/C25H30FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5,8-9,11,18-20H,4,6-7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-,20?/m0/s1
InChIKeyDQPSCXOOHSGYJS-NFBCFJMWSA-N
XLogP3.88
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid (CID 142151767) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid is CC1=CC=CCC1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The InChIKey is DQPSCXOOHSGYJS-NFBCFJMWSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5,8-9,11,18-20H,4,6-7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-,20?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid has a molecular weight of 471.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[2-[(2-methylcyclohexa-2,4-dien-1-yl)amino]-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 142151767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).