tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate

C16H18F2INO3 — CID 134957730

IUPACtert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C/C(=C/I)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2INO3/c1-16(2,3)23-15(21)20-13-7-10(8-19)22-14(13)11-6-9(17)4-5-12(11)18/h4-6,8,13-14H,7H2,1-3H3,(H,20,21)/b10-8-/t13-,14+/m0/s1
InChIKeyJRDKLBPGWKWMPR-WWMKKXEUSA-N
MW437.22 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate

tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate (PubChem CID 134957730) has the molecular formula C16H18F2INO3 and a molecular weight of 437.22 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate
PubChem CID134957730
Molecular FormulaC16H18F2INO3
Molecular Weight437.22 g/mol
Exact Mass437.03
IUPAC Nametert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C/C(=C/I)O[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H18F2INO3/c1-16(2,3)23-15(21)20-13-7-10(8-19)22-14(13)11-6-9(17)4-5-12(11)18/h4-6,8,13-14H,7H2,1-3H3,(H,20,21)/b10-8-/t13-,14+/m0/s1
InChIKeyJRDKLBPGWKWMPR-WWMKKXEUSA-N
XLogP4.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 202193
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CID 9861019
4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
CID 853161
4-Methyl-5-phenyl-1,3-oxazolidin-2-one
CID 250174
tert-butyl N-(1-phenylmethoxyhexadecan-2-yl)carbamate
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Carbamic acid, N-(beta-methoxy-m-trifluoromethylphenethyl)-, ethyl ester
CID 43905
(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
CID 23583229
5-(4-(Trifluoromethyl)phenyl)-1,3-oxazolidin-2-one
CID 59287351
tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
CID 11002115
2,2,2-trifluoro-N-[(1R,2R)-1-[(2R)-pent-4-en-2-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737560
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R)-non-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101946841

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate (CID 134957730) is tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C/C(=C/I)O[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate?
The InChIKey is JRDKLBPGWKWMPR-WWMKKXEUSA-N. The full InChI is InChI=1S/C16H18F2INO3/c1-16(2,3)23-15(21)20-13-7-10(8-19)22-14(13)11-6-9(17)4-5-12(11)18/h4-6,8,13-14H,7H2,1-3H3,(H,20,21)/b10-8-/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate?
tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate has a molecular weight of 437.22 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5Z)-2-(2,5-difluorophenyl)-5-(iodomethylidene)oxolan-3-yl]carbamate is sourced from PubChem (CID 134957730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).