tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate

C18H25F3N2O5 — CID 162772727

IUPACtert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)[C@@](CCCO)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O5/c1-16(2,3)28-15(26)23-22-14(25)17(10-7-11-24,18(19,20)21)27-12-13-8-5-4-6-9-13/h4-6,8-9,24H,7,10-12H2,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyOFFYTZNECCLMDV-QGZVFWFLSA-N
MW406.40 g/mol
LogP2.83
Rot. Bonds7

About tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate

tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate (PubChem CID 162772727) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
PubChem CID162772727
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Nametert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)[C@@](CCCO)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O5/c1-16(2,3)28-15(26)23-22-14(25)17(10-7-11-24,18(19,20)21)27-12-13-8-5-4-6-9-13/h4-6,8-9,24H,7,10-12H2,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyOFFYTZNECCLMDV-QGZVFWFLSA-N
XLogP2.83
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
tert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 172558848
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126160
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
CID 172558844
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate;ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate;ethyl 2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enehydrazide;2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoic acid;hydrochloride
CID 163789703
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate (CID 162772727) is tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)[C@@](CCCO)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate?
The InChIKey is OFFYTZNECCLMDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25F3N2O5/c1-16(2,3)28-15(26)23-22-14(25)17(10-7-11-24,18(19,20)21)27-12-13-8-5-4-6-9-13/h4-6,8-9,24H,7,10-12H2,1-3H3,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate?
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate has a molecular weight of 406.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate is sourced from PubChem (CID 162772727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).