2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide

C17H21ClFN3O3 — CID 139022122

IUPAC2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide
SMILESC=CCNC(=O)NC(=O)C(C)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H21ClFN3O3/c1-3-7-20-17(24)22-16(23)10(2)21-14-6-8-25-15(14)11-4-5-12(18)13(19)9-11/h3-5,9-10,14-15,21H,1,6-8H2,2H3,(H2,20,22,23,24)/t10?,14-,15+/m1/s1
InChIKeyFIOAXTQUGUZWTI-YJWLYOEVSA-N
MW369.82 g/mol
LogP2.30
Rot. Bonds6

About 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide

2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide (PubChem CID 139022122) has the molecular formula C17H21ClFN3O3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide
PubChem CID139022122
Molecular FormulaC17H21ClFN3O3
Molecular Weight369.82 g/mol
Exact Mass369.13
IUPAC Name2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide
SMILESC=CCNC(=O)NC(=O)C(C)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H21ClFN3O3/c1-3-7-20-17(24)22-16(23)10(2)21-14-6-8-25-15(14)11-4-5-12(18)13(19)9-11/h3-5,9-10,14-15,21H,1,6-8H2,2H3,(H2,20,22,23,24)/t10?,14-,15+/m1/s1
InChIKeyFIOAXTQUGUZWTI-YJWLYOEVSA-N
XLogP2.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide?
The IUPAC name of 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide (CID 139022122) is 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide?
The canonical SMILES for 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide is C=CCNC(=O)NC(=O)C(C)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide?
The InChIKey is FIOAXTQUGUZWTI-YJWLYOEVSA-N. The full InChI is InChI=1S/C17H21ClFN3O3/c1-3-7-20-17(24)22-16(23)10(2)21-14-6-8-25-15(14)11-4-5-12(18)13(19)9-11/h3-5,9-10,14-15,21H,1,6-8H2,2H3,(H2,20,22,23,24)/t10?,14-,15+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide?
2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide has a molecular weight of 369.82 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-N-(prop-2-enylcarbamoyl)propanamide is sourced from PubChem (CID 139022122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).