[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate

C20H24FN3O5 — CID 89083095

IUPAC[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
SMILESO=CO[C@@H](CNC(=O)OCc1ccccc1)CNc1ccc(NCCO)c(F)c1
InChIInChI=1S/C20H24FN3O5/c21-18-10-16(6-7-19(18)22-8-9-25)23-11-17(29-14-26)12-24-20(27)28-13-15-4-2-1-3-5-15/h1-7,10,14,17,22-23,25H,8-9,11-13H2,(H,24,27)/t17-/m1/s1
InChIKeyYODGYIQAQAPNBM-QGZVFWFLSA-N
MW405.43 g/mol
LogP2.11
Rot. Bonds12

About [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate

[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate (PubChem CID 89083095) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate.

Molecular Properties

Compound Name[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
PubChem CID89083095
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
SMILESO=CO[C@@H](CNC(=O)OCc1ccccc1)CNc1ccc(NCCO)c(F)c1
InChIInChI=1S/C20H24FN3O5/c21-18-10-16(6-7-19(18)22-8-9-25)23-11-17(29-14-26)12-24-20(27)28-13-15-4-2-1-3-5-15/h1-7,10,14,17,22-23,25H,8-9,11-13H2,(H,24,27)/t17-/m1/s1
InChIKeyYODGYIQAQAPNBM-QGZVFWFLSA-N
XLogP2.11
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
CID 168597249
benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate
CID 142559049
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[3-[bis(4-chlorophenyl)methylamino]-2-(2-hydroxyethylamino)-3-oxopropyl]carbamate
CID 162509772
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate?
The IUPAC name of [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate (CID 89083095) is [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate.
What is the SMILES notation for [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate?
The canonical SMILES for [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate is O=CO[C@@H](CNC(=O)OCc1ccccc1)CNc1ccc(NCCO)c(F)c1.
What is the InChIKey of [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate?
The InChIKey is YODGYIQAQAPNBM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24FN3O5/c21-18-10-16(6-7-19(18)22-8-9-25)23-11-17(29-14-26)12-24-20(27)28-13-15-4-2-1-3-5-15/h1-7,10,14,17,22-23,25H,8-9,11-13H2,(H,24,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate?
[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate has a molecular weight of 405.43 g/mol, XLogP of 2.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate is sourced from PubChem (CID 89083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).