methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate

C13H14F3NO4 — CID 166442781

IUPACmethyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](CC(F)(F)F)OC)cc1
InChIInChI=1S/C13H14F3NO4/c1-20-10(7-13(14,15)16)17-11(18)8-3-5-9(6-4-8)12(19)21-2/h3-6,10H,7H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyPDAGGFDIXMANSQ-JTQLQIEISA-N
MW305.25 g/mol
LogP2.13
Rot. Bonds5

About methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate

methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate (PubChem CID 166442781) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate
PubChem CID166442781
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@H](CC(F)(F)F)OC)cc1
InChIInChI=1S/C13H14F3NO4/c1-20-10(7-13(14,15)16)17-11(18)8-3-5-9(6-4-8)12(19)21-2/h3-6,10H,7H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyPDAGGFDIXMANSQ-JTQLQIEISA-N
XLogP2.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
2-benzamidoethyl Benzoate
CID 5131781
4-(Acetamidomethyl)benzoic acid
CID 506064
N-isopropylterephthalamic acid
CID 69903
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
Ethyl 4-(aminomethyl)benzoate
CID 436161
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
4-[(2,2,3,3-tetrafluoropropoxy)methyl]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2941650
4-[(3-Phosphono-propylamino)-methyl]-benzoic acid heptyl ester
CID 10215741

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate (CID 166442781) is methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@H](CC(F)(F)F)OC)cc1.
What is the InChIKey of methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate?
The InChIKey is PDAGGFDIXMANSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-20-10(7-13(14,15)16)17-11(18)8-3-5-9(6-4-8)12(19)21-2/h3-6,10H,7H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate?
methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate has a molecular weight of 305.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-3,3,3-trifluoro-1-methoxypropyl]carbamoyl]benzoate is sourced from PubChem (CID 166442781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).