tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate

C18H23Cl3N2O3 — CID 14931010

IUPACtert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23Cl3N2O3/c1-5-13(22-15(24)18(19,20)21)14(11-12-9-7-6-8-10-12)23-16(25)26-17(2,3)4/h5-10,13-14H,1,11H2,2-4H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
InChIKeyGYFYYKOKTAKYJX-KGLIPLIRSA-N
MW421.75 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate (PubChem CID 14931010) has the molecular formula C18H23Cl3N2O3 and a molecular weight of 421.75 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
PubChem CID14931010
Molecular FormulaC18H23Cl3N2O3
Molecular Weight421.75 g/mol
Exact Mass420.08
IUPAC Nametert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23Cl3N2O3/c1-5-13(22-15(24)18(19,20)21)14(11-12-9-7-6-8-10-12)23-16(25)26-17(2,3)4/h5-10,13-14H,1,11H2,2-4H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
InChIKeyGYFYYKOKTAKYJX-KGLIPLIRSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
methyl (4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 57068052
methyl (E,5S)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 134926015
1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
CID 12983261
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate (CID 14931010) is tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate is C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate?
The InChIKey is GYFYYKOKTAKYJX-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23Cl3N2O3/c1-5-13(22-15(24)18(19,20)21)14(11-12-9-7-6-8-10-12)23-16(25)26-17(2,3)4/h5-10,13-14H,1,11H2,2-4H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate has a molecular weight of 421.75 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 14931010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).