2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate

C17H22F3NO4 — CID 102186503

IUPAC2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C17H22F3NO4/c1-2-3-5-10-14(15(22)25-12-17(18,19)20)21-16(23)24-11-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyWJKZRJHJMQTZTN-AWEZNQCLSA-N
MW361.36 g/mol
LogP3.97
Rot. Bonds9

About 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate

2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 102186503) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID102186503
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C17H22F3NO4/c1-2-3-5-10-14(15(22)25-12-17(18,19)20)21-16(23)24-11-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyWJKZRJHJMQTZTN-AWEZNQCLSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
CID 100914510
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate (CID 102186503) is 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate is CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is WJKZRJHJMQTZTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-2-3-5-10-14(15(22)25-12-17(18,19)20)21-16(23)24-11-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate?
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 361.36 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 102186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).