2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate

C30H32Cl3NO8 — CID 118437540

IUPAC2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate
SMILESC=CC(C)(C)OC(=O)[C@H](CCC1OCC(C(=O)OCC(Cl)(Cl)Cl)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H32Cl3NO8/c1-4-29(2,3)42-26(35)23(13-14-25-38-16-24(41-25)27(36)40-17-30(31,32)33)34-28(37)39-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-25H,1,13-17H2,2-3H3,(H,34,37)/t23-,24?,25?/m0/s1
InChIKeyZVSIHUCOSMLGCS-KAVZGVEFSA-N
MW640.94 g/mol
LogP5.84
Rot. Bonds11

About 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate

2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate (PubChem CID 118437540) has the molecular formula C30H32Cl3NO8 and a molecular weight of 640.94 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate
PubChem CID118437540
Molecular FormulaC30H32Cl3NO8
Molecular Weight640.94 g/mol
Exact Mass639.12
IUPAC Name2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate
SMILESC=CC(C)(C)OC(=O)[C@H](CCC1OCC(C(=O)OCC(Cl)(Cl)Cl)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H32Cl3NO8/c1-4-29(2,3)42-26(35)23(13-14-25-38-16-24(41-25)27(36)40-17-30(31,32)33)34-28(37)39-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-25H,1,13-17H2,2-3H3,(H,34,37)/t23-,24?,25?/m0/s1
InChIKeyZVSIHUCOSMLGCS-KAVZGVEFSA-N
XLogP5.84
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
tert-butyl (2S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 171576000
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate
CID 123934113
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
CID 11734098
tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
CID 11443014
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-pyridin-3-ylbutanoate
CID 155695557
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate (CID 118437540) is 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate is C=CC(C)(C)OC(=O)[C@H](CCC1OCC(C(=O)OCC(Cl)(Cl)Cl)O1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is ZVSIHUCOSMLGCS-KAVZGVEFSA-N. The full InChI is InChI=1S/C30H32Cl3NO8/c1-4-29(2,3)42-26(35)23(13-14-25-38-16-24(41-25)27(36)40-17-30(31,32)33)34-28(37)39-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h4-12,22-25H,1,13-17H2,2-3H3,(H,34,37)/t23-,24?,25?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate?
2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 640.94 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-methylbut-3-en-2-yloxy)-4-oxobutyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 118437540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).