benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

C21H25FN2O5 — CID 11961359

IUPACbenzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESO=C(OCc1ccccc1)N(C[C@H](O)CO)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H25FN2O5/c22-19-12-17(6-7-20(19)23-8-10-28-11-9-23)24(13-18(26)14-25)21(27)29-15-16-4-2-1-3-5-16/h1-7,12,18,25-26H,8-11,13-15H2/t18-/m0/s1
InChIKeyYIPHQEJFYOFTNZ-SFHVURJKSA-N
MW404.44 g/mol
LogP2.16
Rot. Bonds7

About benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (PubChem CID 11961359) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
PubChem CID11961359
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Namebenzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESO=C(OCc1ccccc1)N(C[C@H](O)CO)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H25FN2O5/c22-19-12-17(6-7-20(19)23-8-10-28-11-9-23)24(13-18(26)14-25)21(27)29-15-16-4-2-1-3-5-16/h1-7,12,18,25-26H,8-11,13-15H2/t18-/m0/s1
InChIKeyYIPHQEJFYOFTNZ-SFHVURJKSA-N
XLogP2.16
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2,3-dihydroxypropyl(phenylmethoxycarbonyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 54399053
benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 70334634
N-(3-amino-2-hydroxypropyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 23278484
benzyl 3-(3-fluoro-4-morpholin-4-ylphenyl)propanoate
CID 145192081
tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 66700385
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(N-ethoxycarbonyl-3-fluoro-4-morpholin-4-ylanilino)propan-2-yl] acetate
CID 86293034
benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
CID 70653086
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
CID 110400424

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The IUPAC name of benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (CID 11961359) is benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.
What is the SMILES notation for benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The canonical SMILES for benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is O=C(OCc1ccccc1)N(C[C@H](O)CO)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The InChIKey is YIPHQEJFYOFTNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN2O5/c22-19-12-17(6-7-20(19)23-8-10-28-11-9-23)24(13-18(26)14-25)21(27)29-15-16-4-2-1-3-5-16/h1-7,12,18,25-26H,8-11,13-15H2/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate has a molecular weight of 404.44 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is sourced from PubChem (CID 11961359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).