tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate

C18H23F3N2O4 — CID 162772661

IUPACtert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
SMILESC=CC[C@@](OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H23F3N2O4/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyNZGTZZRJBDQFDS-QGZVFWFLSA-N
MW388.39 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate

tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate (PubChem CID 162772661) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
PubChem CID162772661
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nametert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
SMILESC=CC[C@@](OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H23F3N2O4/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25)/t17-/m1/s1
InChIKeyNZGTZZRJBDQFDS-QGZVFWFLSA-N
XLogP3.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
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
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
benzyl (2S)-2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 154955613
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
N-[2-(5-methyl-6-pent-4-enoxy-2-pyridinyl)-2-oxoethyl]-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enamide
CID 163434714
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
tert-butyl N-[[(Z)-1-phenylbut-2-en-2-yl]amino]carbamate
CID 21186039
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
tert-butyl N-(3,3-difluoro-1-phenylmethoxypent-4-en-2-yl)carbamate
CID 171548047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate (CID 162772661) is tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate is C=CC[C@@](OCc1ccccc1)(C(=O)NNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate?
The InChIKey is NZGTZZRJBDQFDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-5-11-17(18(19,20)21,26-12-13-9-7-6-8-10-13)14(24)22-23-15(25)27-16(2,3)4/h5-10H,1,11-12H2,2-4H3,(H,22,24)(H,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate?
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate has a molecular weight of 388.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate is sourced from PubChem (CID 162772661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).