benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

C19H19F3N2O5 — CID 70869026

IUPACbenzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESNC(=O)[C@](CO)(Cc1ccc(OC(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)29-15-8-6-13(7-9-15)10-18(12-25,16(23)26)24-17(27)28-11-14-4-2-1-3-5-14/h1-9,25H,10-12H2,(H2,23,26)(H,24,27)/t18-/m1/s1
InChIKeyIEQKWOLEKIEKNR-GOSISDBHSA-N
MW412.36 g/mol
LogP2.27
Rot. Bonds8

About benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 70869026) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID70869026
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Namebenzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESNC(=O)[C@](CO)(Cc1ccc(OC(F)(F)F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)29-15-8-6-13(7-9-15)10-18(12-25,16(23)26)24-17(27)28-11-14-4-2-1-3-5-14/h1-9,25H,10-12H2,(H2,23,26)(H,24,27)/t18-/m1/s1
InChIKeyIEQKWOLEKIEKNR-GOSISDBHSA-N
XLogP2.27
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
CID 121398935
(4-ethylphenyl)methyl N-(1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl)carbamate
CID 142149738
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 70869026) is benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is NC(=O)[C@](CO)(Cc1ccc(OC(F)(F)F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is IEQKWOLEKIEKNR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c20-19(21,22)29-15-8-6-13(7-9-15)10-18(12-25,16(23)26)24-17(27)28-11-14-4-2-1-3-5-14/h1-9,25H,10-12H2,(H2,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 412.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 70869026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).