methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate

C18H30F3NO4 — CID 101167968

IUPACmethyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
SMILESCCCCCC/C=C/[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H30F3NO4/c1-6-7-8-9-10-11-12-13(18(19,20)21)14(15(23)25-5)22-16(24)26-17(2,3)4/h11-14H,6-10H2,1-5H3,(H,22,24)/b12-11+/t13-,14+/m1/s1
InChIKeyLNOADDVSAWLRNJ-WLDGIZNKSA-N
MW381.44 g/mol
LogP4.76
Rot. Bonds9

About methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate

methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate (PubChem CID 101167968) has the molecular formula C18H30F3NO4 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
PubChem CID101167968
Molecular FormulaC18H30F3NO4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Namemethyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
SMILESCCCCCC/C=C/[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F
InChIInChI=1S/C18H30F3NO4/c1-6-7-8-9-10-11-12-13(18(19,20)21)14(15(23)25-5)22-16(24)26-17(2,3)4/h11-14H,6-10H2,1-5H3,(H,22,24)/b12-11+/t13-,14+/m1/s1
InChIKeyLNOADDVSAWLRNJ-WLDGIZNKSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
CID 135804705
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 58517092
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 159462683
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonadec-12-en-4,10-diynoate
CID 134976586

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate?
The IUPAC name of methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate (CID 101167968) is methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate is CCCCCC/C=C/[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate?
The InChIKey is LNOADDVSAWLRNJ-WLDGIZNKSA-N. The full InChI is InChI=1S/C18H30F3NO4/c1-6-7-8-9-10-11-12-13(18(19,20)21)14(15(23)25-5)22-16(24)26-17(2,3)4/h11-14H,6-10H2,1-5H3,(H,22,24)/b12-11+/t13-,14+/m1/s1.
What are the key properties of methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate?
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate has a molecular weight of 381.44 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate is sourced from PubChem (CID 101167968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).